(3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol

C30H52O5 — CID 16736855

IUPAC(3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
SMILESCC1=C(CC[C@@H]2[C@@]3(C)CC[C@@H](O)C(C)(C)O[C@@H]3CC[C@]2(C)O)[C@](C)(C/C=C/C(C)(C)O)[C@H](O)CC1
InChIInChI=1S/C30H52O5/c1-20-10-13-24(32)28(6,17-9-16-26(2,3)33)21(20)11-12-22-29(7)18-14-23(31)27(4,5)35-25(29)15-19-30(22,8)34/h9,16,22-25,31-34H,10-15,17-19H2,1-8H3/b16-9+/t22-,23-,24-,25-,28+,29-,30+/m1/s1
InChIKeyWGFRLFUPNNMWTL-OLIMLXDHSA-N
MW492.74 g/mol
LogP5.45
Rot. Bonds6

About (3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol

(3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol (PubChem CID 16736855) has the molecular formula C30H52O5 and a molecular weight of 492.74 g/mol. Its IUPAC name is (3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol.

Molecular Properties

Compound Name(3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
PubChem CID16736855
Molecular FormulaC30H52O5
Molecular Weight492.74 g/mol
Exact Mass492.38
IUPAC Name(3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
SMILESCC1=C(CC[C@@H]2[C@@]3(C)CC[C@@H](O)C(C)(C)O[C@@H]3CC[C@]2(C)O)[C@](C)(C/C=C/C(C)(C)O)[C@H](O)CC1
InChIInChI=1S/C30H52O5/c1-20-10-13-24(32)28(6,17-9-16-26(2,3)33)21(20)11-12-22-29(7)18-14-23(31)27(4,5)35-25(29)15-19-30(22,8)34/h9,16,22-25,31-34H,10-15,17-19H2,1-8H3/b16-9+/t22-,23-,24-,25-,28+,29-,30+/m1/s1
InChIKeyWGFRLFUPNNMWTL-OLIMLXDHSA-N
XLogP5.45
TPSA90.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.74
LogP ≤ 55.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol?
The IUPAC name of (3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol (CID 16736855) is (3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol.
What is the SMILES notation for (3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol?
The canonical SMILES for (3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol is CC1=C(CC[C@@H]2[C@@]3(C)CC[C@@H](O)C(C)(C)O[C@@H]3CC[C@]2(C)O)[C@](C)(C/C=C/C(C)(C)O)[C@H](O)CC1.
What is the InChIKey of (3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol?
The InChIKey is WGFRLFUPNNMWTL-OLIMLXDHSA-N. The full InChI is InChI=1S/C30H52O5/c1-20-10-13-24(32)28(6,17-9-16-26(2,3)33)21(20)11-12-22-29(7)18-14-23(31)27(4,5)35-25(29)15-19-30(22,8)34/h9,16,22-25,31-34H,10-15,17-19H2,1-8H3/b16-9+/t22-,23-,24-,25-,28+,29-,30+/m1/s1.
What are the key properties of (3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol?
(3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol has a molecular weight of 492.74 g/mol, XLogP of 5.45, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,5aR,6R,7S,9aR)-6-[2-[(5R,6S)-5-hydroxy-6-[(E)-4-hydroxy-4-methylpent-2-enyl]-2,6-dimethylcyclohexen-1-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol is sourced from PubChem (CID 16736855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).