[(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate

C30H42O6 — CID 163004836

IUPAC[(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate
SMILESCC1=C2[C@@H](OC(=O)[C@H](C)C3=C[C@@]4(C)[C@H](CCC[C@@H]4C)CC3=O)[C@@]3(C)[C@H](CCC[C@@H]3C)C[C@@]2(O)OC1=O
InChIInChI=1S/C30H42O6/c1-16-9-7-11-20-13-23(31)22(15-28(16,20)5)18(3)26(32)35-25-24-19(4)27(33)36-30(24,34)14-21-12-8-10-17(2)29(21,25)6/h15-18,20-21,25,34H,7-14H2,1-6H3/t16-,17-,18+,20+,21+,25+,28+,29+,30+/m0/s1
InChIKeyDASNIXBCYXERSH-QIWRYJGXSA-N
MW498.66 g/mol
LogP5.28
Rot. Bonds3

About [(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate

[(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate (PubChem CID 163004836) has the molecular formula C30H42O6 and a molecular weight of 498.66 g/mol. Its IUPAC name is [(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate.

Molecular Properties

Compound Name[(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate
PubChem CID163004836
Molecular FormulaC30H42O6
Molecular Weight498.66 g/mol
Exact Mass498.30
IUPAC Name[(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate
SMILESCC1=C2[C@@H](OC(=O)[C@H](C)C3=C[C@@]4(C)[C@H](CCC[C@@H]4C)CC3=O)[C@@]3(C)[C@H](CCC[C@@H]3C)C[C@@]2(O)OC1=O
InChIInChI=1S/C30H42O6/c1-16-9-7-11-20-13-23(31)22(15-28(16,20)5)18(3)26(32)35-25-24-19(4)27(33)36-30(24,34)14-21-12-8-10-17(2)29(21,25)6/h15-18,20-21,25,34H,7-14H2,1-6H3/t16-,17-,18+,20+,21+,25+,28+,29+,30+/m0/s1
InChIKeyDASNIXBCYXERSH-QIWRYJGXSA-N
XLogP5.28
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.66
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate?
The IUPAC name of [(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate (CID 163004836) is [(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate.
What is the SMILES notation for [(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate?
The canonical SMILES for [(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate is CC1=C2[C@@H](OC(=O)[C@H](C)C3=C[C@@]4(C)[C@H](CCC[C@@H]4C)CC3=O)[C@@]3(C)[C@H](CCC[C@@H]3C)C[C@@]2(O)OC1=O.
What is the InChIKey of [(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate?
The InChIKey is DASNIXBCYXERSH-QIWRYJGXSA-N. The full InChI is InChI=1S/C30H42O6/c1-16-9-7-11-20-13-23(31)22(15-28(16,20)5)18(3)26(32)35-25-24-19(4)27(33)36-30(24,34)14-21-12-8-10-17(2)29(21,25)6/h15-18,20-21,25,34H,7-14H2,1-6H3/t16-,17-,18+,20+,21+,25+,28+,29+,30+/m0/s1.
What are the key properties of [(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate?
[(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate has a molecular weight of 498.66 g/mol, XLogP of 5.28, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S,4aR,5S,8aR,9aR)-9a-hydroxy-3,4a,5-trimethyl-2-oxo-5,6,7,8,8a,9-hexahydro-4H-benzo[f][1]benzofuran-4-yl] (2R)-2-[(4aR,8S,8aR)-8,8a-dimethyl-3-oxo-4,4a,5,6,7,8-hexahydronaphthalen-2-yl]propanoate is sourced from PubChem (CID 163004836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).