(5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one

C30H48O5 — CID 162948064

IUPAC(5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one
SMILESC=C1CC[C@@H]2OC(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(O)[C@@H](C)CC[C@H]2OC(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C30H48O5/c1-19-9-11-24-28(7,16-14-22(31)26(3,4)34-24)21(19)13-18-30(33)20(2)10-12-25-29(30,8)17-15-23(32)27(5,6)35-25/h20-21,24-25,33H,1,9-18H2,2-8H3/t20-,21+,24-,25+,28-,29+,30-/m0/s1
InChIKeyIFCHJVPYNAHAND-DJTHMTQTSA-N
MW488.71 g/mol
LogP5.96
Rot. Bonds3

About (5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one

(5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one (PubChem CID 162948064) has the molecular formula C30H48O5 and a molecular weight of 488.71 g/mol. Its IUPAC name is (5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one.

Molecular Properties

Compound Name(5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one
PubChem CID162948064
Molecular FormulaC30H48O5
Molecular Weight488.71 g/mol
Exact Mass488.35
IUPAC Name(5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one
SMILESC=C1CC[C@@H]2OC(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(O)[C@@H](C)CC[C@H]2OC(C)(C)C(=O)CC[C@]21C
InChIInChI=1S/C30H48O5/c1-19-9-11-24-28(7,16-14-22(31)26(3,4)34-24)21(19)13-18-30(33)20(2)10-12-25-29(30,8)17-15-23(32)27(5,6)35-25/h20-21,24-25,33H,1,9-18H2,2-8H3/t20-,21+,24-,25+,28-,29+,30-/m0/s1
InChIKeyIFCHJVPYNAHAND-DJTHMTQTSA-N
XLogP5.96
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.71
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one?
The IUPAC name of (5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one (CID 162948064) is (5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one.
What is the SMILES notation for (5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one?
The canonical SMILES for (5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one is C=C1CC[C@@H]2OC(C)(C)C(=O)CC[C@@]2(C)[C@@H]1CC[C@]1(O)[C@@H](C)CC[C@H]2OC(C)(C)C(=O)CC[C@]21C.
What is the InChIKey of (5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one?
The InChIKey is IFCHJVPYNAHAND-DJTHMTQTSA-N. The full InChI is InChI=1S/C30H48O5/c1-19-9-11-24-28(7,16-14-22(31)26(3,4)34-24)21(19)13-18-30(33)20(2)10-12-25-29(30,8)17-15-23(32)27(5,6)35-25/h20-21,24-25,33H,1,9-18H2,2-8H3/t20-,21+,24-,25+,28-,29+,30-/m0/s1.
What are the key properties of (5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one?
(5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one has a molecular weight of 488.71 g/mol, XLogP of 5.96, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR,6S,7S,9aR)-6-[2-[(5aS,6R,9aS)-2,2,5a-trimethyl-7-methylidene-3-oxo-4,5,6,8,9,9a-hexahydrobenzo[b]oxepin-6-yl]ethyl]-6-hydroxy-2,2,5a,7-tetramethyl-4,5,7,8,9,9a-hexahydrobenzo[b]oxepin-3-one is sourced from PubChem (CID 162948064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).