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

C30H52O4 — CID 23428145

IUPAC(3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
SMILESCC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](O)C(C)(C)O[C@H]2CC[C@@]1(C)O
InChIInChI=1S/C30H52O4/c1-19-9-10-22-21(13-17-29(22,7)32)26(2,3)20(19)11-12-23-28(6)16-14-24(31)27(4,5)34-25(28)15-18-30(23,8)33/h9,20-25,31-33H,10-18H2,1-8H3/t20-,21+,22+,23+,24+,25+,28+,29+,30-/m1/s1
InChIKeyLVWWPNAIMBYRKG-RSNOKGJTSA-N
MW476.74 g/mol
LogP6.02
Rot. Bonds3

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

(3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol (PubChem CID 23428145) has the molecular formula C30H52O4 and a molecular weight of 476.74 g/mol. Its IUPAC name is (3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-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(3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
PubChem CID23428145
Molecular FormulaC30H52O4
Molecular Weight476.74 g/mol
Exact Mass476.39
IUPAC Name(3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
SMILESCC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](O)C(C)(C)O[C@H]2CC[C@@]1(C)O
InChIInChI=1S/C30H52O4/c1-19-9-10-22-21(13-17-29(22,7)32)26(2,3)20(19)11-12-23-28(6)16-14-24(31)27(4,5)34-25(28)15-18-30(23,8)33/h9,20-25,31-33H,10-18H2,1-8H3/t20-,21+,22+,23+,24+,25+,28+,29+,30-/m1/s1
InChIKeyLVWWPNAIMBYRKG-RSNOKGJTSA-N
XLogP6.02
TPSA69.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.74
LogP ≤ 56.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-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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Related Compounds

6-[2-(7-hydroperoxy-1-hydroxy-1,4,4-trimethyl-6-methylidene-3,3a,5,7,8,8a-hexahydro-2H-azulen-5-yl)ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol
CID 163112450
(2S,4aS,5R,8aR)-5-(hydroxymethyl)-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 135066668
(2S,4aR,5R,8aS)-5-[(E)-5-hydroxy-3-methylpent-3-enyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 163092020
(2S,4aR,5S,8aR)-5-[2-[(1S,2R,4aR,6S,8aR)-6-hydroxy-2,5,5,8a-tetramethyl-1,2,3,4,4a,6,7,8-octahydronaphthalen-1-yl]ethyl]-1,1,4a,6-tetramethyl-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 162924408
(2R,5R,8R,11R,12S,17R,20R,23R)-2,7,7,11,17,21,21-heptamethyl-6,22-dioxapentacyclo[13.10.0.02,12.05,11.017,23]pentacos-1(15)-ene-8,20-diol
CID 139114314
(6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl)methyl acetate
CID 72751362
(2S,4aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
CID 5320666
(2S,4aR,5S,8aR)-1,1,4a,6-tetramethyl-5-[(3E,7E)-4,8,12-trimethyltrideca-3,7,11-trienyl]-2,3,4,5,8,8a-hexahydronaphthalen-2-ol
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(4aS,5S,8aR)-5-[2-[(1S,4aR,6S,8aS)-6-hydroxy-2,5,5,8a-tetramethyl-1,4,4a,6,7,8-hexahydronaphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydronaphthalen-2-one
CID 163067616
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1-(3-hydroxy-3-methylpent-4-enyl)-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalene-2,6-diol
CID 14705352
(2R)-1-methylcyclobutane-1,2-diol
CID 130694777

Frequently Asked Questions

What is the IUPAC name of (3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-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 (3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol (CID 23428145) is (3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-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 (3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-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 (3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol is CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](O)C(C)(C)O[C@H]2CC[C@@]1(C)O.
What is the InChIKey of (3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol?
The InChIKey is LVWWPNAIMBYRKG-RSNOKGJTSA-N. The full InChI is InChI=1S/C30H52O4/c1-19-9-10-22-21(13-17-29(22,7)32)26(2,3)20(19)11-12-23-28(6)16-14-24(31)27(4,5)34-25(28)15-18-30(23,8)33/h9,20-25,31-33H,10-18H2,1-8H3/t20-,21+,22+,23+,24+,25+,28+,29+,30-/m1/s1.
What are the key properties of (3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-yl]ethyl]-2,2,5a,7-tetramethyl-4,5,6,8,9,9a-hexahydro-3H-benzo[b]oxepine-3,7-diol?
(3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-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 476.74 g/mol, XLogP of 6.02, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5aS,6S,7R,9aS)-6-[2-[(1S,3aS,5R,8aS)-1-hydroxy-1,4,4,6-tetramethyl-2,3,3a,5,8,8a-hexahydroazulen-5-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 23428145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).