methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate

C30H42O9 — CID 146682437

IUPACmethyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate
SMILESC=C1C[C@H]2[C@]3(C)CCC4(O[C@@H](C)[C@H](C)O4)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
InChIInChI=1S/C30H42O9/c1-14-13-17-26(6)11-12-30(37-15(2)16(3)38-30)25(4,5)19(26)18(31)21(32)28(17,8)20-22(33)39-29(9,24(35)36-10)23(34)27(14,20)7/h15-17,19-21,32H,1,11-13H2,2-10H3/t15-,16-,17-,19+,20-,21+,26-,27+,28-,29-/m0/s1
InChIKeyNLUPEKNVASDPQD-PXZJAGLMSA-N
MW546.66 g/mol
LogP3.16
Rot. Bonds1

About methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate

methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate (PubChem CID 146682437) has the molecular formula C30H42O9 and a molecular weight of 546.66 g/mol. Its IUPAC name is methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate.

Molecular Properties

Compound Namemethyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate
PubChem CID146682437
Molecular FormulaC30H42O9
Molecular Weight546.66 g/mol
Exact Mass546.28
IUPAC Namemethyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate
SMILESC=C1C[C@H]2[C@]3(C)CCC4(O[C@@H](C)[C@H](C)O4)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
InChIInChI=1S/C30H42O9/c1-14-13-17-26(6)11-12-30(37-15(2)16(3)38-30)25(4,5)19(26)18(31)21(32)28(17,8)20-22(33)39-29(9,24(35)36-10)23(34)27(14,20)7/h15-17,19-21,32H,1,11-13H2,2-10H3/t15-,16-,17-,19+,20-,21+,26-,27+,28-,29-/m0/s1
InChIKeyNLUPEKNVASDPQD-PXZJAGLMSA-N
XLogP3.16
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds1
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.66
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate with MolForge

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Related Compounds

methyl (2'S,4R,4'aR,4'bS,5R,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate
CID 146682439
methyl (2S,4aR,4bR,5R,6R,6aR,10aR,10bR,12aS)-5,6-diacetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
CID 95223159
methyl (2S,4aS,4bS,5S,6aR,10aS,10bR,12aR)-5-acetyloxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
CID 125038282
methyl (2R,4aS,4bS,5R,6S,6aR,10R,10aS,10bR,12aS)-5,6-diacetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
CID 124827078
methyl (2R,4aS,4bR,5S,6aR,10S,10aR,10bR,12aS)-5-acetyloxy-10-hydroxy-2,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,8-trioxo-4a,5,6,6a,9,10,10b,11-octahydronaphtho[1,2-h]isochromene-2-carboxylate
CID 51693854
[(1S,2R,3S,8S,10R,11R,12S,15S,17S)-3-hydroxy-2,7,7,11,15,17-hexamethyl-18-methylidene-5,13,16-trioxo-6,14-dioxatetracyclo[9.8.0.02,8.012,17]nonadecan-10-yl] acetate
CID 93046643
methyl (1S,5R)-3-acetyl-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3-carboxylate
CID 71730017
dimethyl (1S,5R)-5-methyl-7-oxo-6-oxabicyclo[3.2.0]heptane-3,3-dicarboxylate
CID 71730014
methyl (1R,2S,11R,12R,14R,15R)-11,15-dihydroxy-2,6,6,11,14-pentamethyl-17-methylidene-8,16-dioxo-7-oxatetracyclo[12.2.1.02,12.05,10]heptadeca-4,9-diene-1-carboxylate
CID 139587711
methyl 5-methoxy-4,4,5-trimethyl-2-oxooxolane-3-carboxylate
CID 10262742
methyl 2,3-dimethyloxolane-3-carboxylate
CID 130674269
methyl 7,7-dimethyl-2,3-dioxobicyclo[2.2.1]heptane-1-carboxylate
CID 544169

Frequently Asked Questions

What is the IUPAC name of methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate?
The IUPAC name of methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate (CID 146682437) is methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate.
What is the SMILES notation for methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate?
The canonical SMILES for methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate is C=C1C[C@H]2[C@]3(C)CCC4(O[C@@H](C)[C@H](C)O4)C(C)(C)[C@H]3C(=O)[C@@H](O)[C@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C.
What is the InChIKey of methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate?
The InChIKey is NLUPEKNVASDPQD-PXZJAGLMSA-N. The full InChI is InChI=1S/C30H42O9/c1-14-13-17-26(6)11-12-30(37-15(2)16(3)38-30)25(4,5)19(26)18(31)21(32)28(17,8)20-22(33)39-29(9,24(35)36-10)23(34)27(14,20)7/h15-17,19-21,32H,1,11-13H2,2-10H3/t15-,16-,17-,19+,20-,21+,26-,27+,28-,29-/m0/s1.
What are the key properties of methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate?
methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate has a molecular weight of 546.66 g/mol, XLogP of 3.16, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2'S,4S,4'aR,4'bS,5S,5'S,6'aS,10'aS,10'bS,12'aS)-5'-hydroxy-2',4,4'b,5,7',7',10'a,12'a-octamethyl-12'-methylidene-1',4',6'-trioxospiro[1,3-dioxolane-2,8'-5,6a,9,10,10b,11-hexahydro-4aH-naphtho[1,2-h]isochromene]-2'-carboxylate is sourced from PubChem (CID 146682437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).