methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate

C26H32O8 — CID 38352933

IUPACmethyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate
SMILESC=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C
InChIInChI=1S/C26H32O8/c1-12-11-14-23(5)10-9-15(27)22(3,4)17(23)16(28)19(30)25(14,7)26(21(32)33-8)18(29)13(2)34-20(31)24(12,26)6/h13-14,28H,1,9-11H2,2-8H3/t13-,14-,23-,24-,25+,26+/m1/s1
InChIKeyWDTCRLAUTPEYFK-JTUYPFQTSA-N
MW472.53 g/mol
LogP3.04
Rot. Bonds1

About methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate

methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate (PubChem CID 38352933) has the molecular formula C26H32O8 and a molecular weight of 472.53 g/mol. Its IUPAC name is methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate
PubChem CID38352933
Molecular FormulaC26H32O8
Molecular Weight472.53 g/mol
Exact Mass472.21
IUPAC Namemethyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate
SMILESC=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C
InChIInChI=1S/C26H32O8/c1-12-11-14-23(5)10-9-15(27)22(3,4)17(23)16(28)19(30)25(14,7)26(21(32)33-8)18(29)13(2)34-20(31)24(12,26)6/h13-14,28H,1,9-11H2,2-8H3/t13-,14-,23-,24-,25+,26+/m1/s1
InChIKeyWDTCRLAUTPEYFK-JTUYPFQTSA-N
XLogP3.04
TPSA124.04 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.53
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate with MolForge

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Related Compounds

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CID 125038282
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Frequently Asked Questions

What is the IUPAC name of methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate?
The IUPAC name of methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate (CID 38352933) is methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate.
What is the SMILES notation for methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate?
The canonical SMILES for methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate is C=C1C[C@@H]2[C@@]3(C)CCC(=O)C(C)(C)C3=C(O)C(=O)[C@@]2(C)[C@]2(C(=O)OC)C(=O)[C@@H](C)OC(=O)[C@@]12C.
What is the InChIKey of methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate?
The InChIKey is WDTCRLAUTPEYFK-JTUYPFQTSA-N. The full InChI is InChI=1S/C26H32O8/c1-12-11-14-23(5)10-9-15(27)22(3,4)17(23)16(28)19(30)25(14,7)26(21(32)33-8)18(29)13(2)34-20(31)24(12,26)6/h13-14,28H,1,9-11H2,2-8H3/t13-,14-,23-,24-,25+,26+/m1/s1.
What are the key properties of methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate?
methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate has a molecular weight of 472.53 g/mol, XLogP of 3.04, 1 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,4aR,4bR,10aR,10bR,12aS)-6-hydroxy-3,4b,7,7,10a,12a-hexamethyl-12-methylidene-1,4,5,8-tetraoxo-9,10,10b,11-tetrahydronaphtho[2,1-f]isochromene-4a-carboxylate is sourced from PubChem (CID 38352933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).