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

C30H40O10 — CID 95223159

IUPACmethyl (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
SMILESC=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
InChIInChI=1S/C30H40O10/c1-14-13-17-27(6)12-11-18(33)26(4,5)20(27)19(38-15(2)31)22(39-16(3)32)29(17,8)21-23(34)40-30(9,25(36)37-10)24(35)28(14,21)7/h17,19-22H,1,11-13H2,2-10H3/t17-,19-,20+,21+,22+,27-,28-,29-,30+/m1/s1
InChIKeyLIFWJOZSNQRGRS-SPHMXSRJSA-N
MW560.64 g/mol
LogP3.14
Rot. Bonds3

About 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

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 (PubChem CID 95223159) has the molecular formula C30H40O10 and a molecular weight of 560.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID95223159
Molecular FormulaC30H40O10
Molecular Weight560.64 g/mol
Exact Mass560.26
IUPAC Namemethyl (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
SMILESC=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C
InChIInChI=1S/C30H40O10/c1-14-13-17-27(6)12-11-18(33)26(4,5)20(27)19(38-15(2)31)22(39-16(3)32)29(17,8)21-23(34)40-30(9,25(36)37-10)24(35)28(14,21)7/h17,19-22H,1,11-13H2,2-10H3/t17-,19-,20+,21+,22+,27-,28-,29-,30+/m1/s1
InChIKeyLIFWJOZSNQRGRS-SPHMXSRJSA-N
XLogP3.14
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.64
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

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 (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,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
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 (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
methyl 9,10-dihydroxy-2-(2-hydroxy-3-methoxy-2-methyl-3-oxopropanoyl)-2,4b,8,8,10a-pentamethyl-3-methylidene-7-oxo-1,4,4a,5,6,8a,9,10-octahydrophenanthrene-1-carboxylate
CID 163162934
[(1R,2R,4S,9R,10S,13R)-2-hydroxy-5,5,9-trimethyl-14-methylidene-6,15-dioxo-16-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] acetate
CID 156620293
methyl (1R,2R,3S,4S,5R,9S,10S,13R)-2,3,16-triacetyloxy-5,9-dimethyl-14-methylidenetetracyclo[11.2.1.01,10.04,9]hexadecane-5-carboxylate
CID 23252745
[(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
(2,15,16-trihydroxy-5,5,9-trimethyl-14-methylidene-6-oxo-12-tetracyclo[11.2.1.01,10.04,9]hexadecanyl) acetate
CID 162841876
methyl 1-methyl-2-methylidene-5-oxocyclopentane-1-carboxylate
CID 15064856
[4-hydroxy-3-(2-hydroxypropan-2-yl)-5a,5b,8,8,11a,13b-hexamethyl-9-oxo-2,3,3a,4,5,6,7,7a,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-7-yl] acetate
CID 162903028

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)[C@@H]3[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)[C@H]2C(=O)O[C@](C)(C(=O)OC)C(=O)[C@]12C.
What is the InChIKey of 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?
The InChIKey is LIFWJOZSNQRGRS-SPHMXSRJSA-N. The full InChI is InChI=1S/C30H40O10/c1-14-13-17-27(6)12-11-18(33)26(4,5)20(27)19(38-15(2)31)22(39-16(3)32)29(17,8)21-23(34)40-30(9,25(36)37-10)24(35)28(14,21)7/h17,19-22H,1,11-13H2,2-10H3/t17-,19-,20+,21+,22+,27-,28-,29-,30+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 560.64 g/mol, XLogP of 3.14, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 95223159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).