ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate

C30H46O5 — CID 163072518

IUPACethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
SMILESCCOC(=O)[C@]1(O)C[C@@]2(C)C(=C[C@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIInChI=1S/C30H46O5/c1-8-35-27(33)30(34)16-29(7)22-13-14-28(6)20(19(5)10-9-18(4)17(2)3)11-12-21(28)25(22)24(31)15-23(29)26(30)32/h9-10,15,17-22,24-25,31,34H,8,11-14,16H2,1-7H3/b10-9+/t18-,19+,20+,21-,22-,24-,25-,28+,29+,30-/m0/s1
InChIKeyKPTYNXILHJRUSA-BBQIJQMDSA-N
MW486.69 g/mol
LogP5.10
Rot. Bonds6

About ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate

ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate (PubChem CID 163072518) has the molecular formula C30H46O5 and a molecular weight of 486.69 g/mol. Its IUPAC name is ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
PubChem CID163072518
Molecular FormulaC30H46O5
Molecular Weight486.69 g/mol
Exact Mass486.33
IUPAC Nameethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate
SMILESCCOC(=O)[C@]1(O)C[C@@]2(C)C(=C[C@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1=O
InChIInChI=1S/C30H46O5/c1-8-35-27(33)30(34)16-29(7)22-13-14-28(6)20(19(5)10-9-18(4)17(2)3)11-12-21(28)25(22)24(31)15-23(29)26(30)32/h9-10,15,17-22,24-25,31,34H,8,11-14,16H2,1-7H3/b10-9+/t18-,19+,20+,21-,22-,24-,25-,28+,29+,30-/m0/s1
InChIKeyKPTYNXILHJRUSA-BBQIJQMDSA-N
XLogP5.10
TPSA83.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500486.69
LogP ≤ 55.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate?
The IUPAC name of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate (CID 163072518) is ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate.
What is the SMILES notation for ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate?
The canonical SMILES for ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate is CCOC(=O)[C@]1(O)C[C@@]2(C)C(=C[C@H](O)[C@H]3[C@@H]4CC[C@H]([C@H](C)/C=C/[C@H](C)C(C)C)[C@@]4(C)CC[C@@H]32)C1=O.
What is the InChIKey of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate?
The InChIKey is KPTYNXILHJRUSA-BBQIJQMDSA-N. The full InChI is InChI=1S/C30H46O5/c1-8-35-27(33)30(34)16-29(7)22-13-14-28(6)20(19(5)10-9-18(4)17(2)3)11-12-21(28)25(22)24(31)15-23(29)26(30)32/h9-10,15,17-22,24-25,31,34H,8,11-14,16H2,1-7H3/b10-9+/t18-,19+,20+,21-,22-,24-,25-,28+,29+,30-/m0/s1.
What are the key properties of ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate?
ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate has a molecular weight of 486.69 g/mol, XLogP of 5.10, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S,3aR,3bS,5aR,6R,8aS,8bS,9R)-6-[(E,2R,5R)-5,6-dimethylhept-3-en-2-yl]-2,9-dihydroxy-3a,5a-dimethyl-1-oxo-3,3b,4,5,6,7,8,8a,8b,9-decahydroindeno[5,4-e]indene-2-carboxylate is sourced from PubChem (CID 163072518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).