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

C30H52O6 — CID 163112450

IUPAC6-[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
SMILESC=C1C(OO)CC2C(CCC2(C)O)C(C)(C)C1CCC1C(C)(O)CCC2OC(C)(C)C(O)CCC21C
InChIInChI=1S/C30H52O6/c1-18-19(26(2,3)20-11-15-29(7,32)21(20)17-22(18)36-34)9-10-23-28(6)14-12-24(31)27(4,5)35-25(28)13-16-30(23,8)33/h19-25,31-34H,1,9-17H2,2-8H3
InChIKeyPWINAHBZPRMJKO-UHFFFAOYSA-N
MW508.74 g/mol
LogP5.49
Rot. Bonds4

About 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

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 (PubChem CID 163112450) has the molecular formula C30H52O6 and a molecular weight of 508.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-[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
PubChem CID163112450
Molecular FormulaC30H52O6
Molecular Weight508.74 g/mol
Exact Mass508.38
IUPAC Name6-[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
SMILESC=C1C(OO)CC2C(CCC2(C)O)C(C)(C)C1CCC1C(C)(O)CCC2OC(C)(C)C(O)CCC21C
InChIInChI=1S/C30H52O6/c1-18-19(26(2,3)20-11-15-29(7,32)21(20)17-22(18)36-34)9-10-23-28(6)14-12-24(31)27(4,5)35-25(28)13-16-30(23,8)33/h19-25,31-34H,1,9-17H2,2-8H3
InChIKeyPWINAHBZPRMJKO-UHFFFAOYSA-N
XLogP5.49
TPSA99.38 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.74
LogP ≤ 55.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze 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 with MolForge

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Related Compounds

(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
(2S,4aR,5S,8aS)-5-[2-[(1S,4aS,6S,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 162937517
(4aR,8aR)-5-[2-[(4aR,8aR)-6-hydroxy-5,5,8a-trimethyl-2-methylidene-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl]-1,1,4a-trimethyl-6-methylidene-3,4,5,7,8,8a-hexahydro-2H-naphthalen-2-ol
CID 154790326
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
(E)-5-[(1S,2S,4aS,6R,8aR)-2,6-dihydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]-3-methylpent-2-enoic acid
CID 177458657
(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
(1R,2R,5R,7R,10R,11R)-10-[2-[(2R)-3,3-dimethyloxiran-2-yl]ethyl]-2,7,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-ol
CID 163190403
(1R,3S,4R,7R,8R,11R,12R)-3,8,11-trihydroxy-4,8,12-trimethyl-15-methylidene-13,18-dioxatricyclo[10.3.2.14,7]octadecan-14-one
CID 162942692
(2R,3R,4R,5R)-2-[[(2R,4S,4aS,7S,8aR)-7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]oxane-3,4,5-triol
CID 95224905
5a,9,10a-trimethyl-3-prop-1-en-2-yl-2,3,3a,4,5,6,7,8,9a,10-decahydro-1H-benzo[f]azulene-6,9-diol
CID 74051238
(2R,3S,4S,5S,6R)-2-[[(2R,4S,4aS,7S,8aR)-7-hydroxy-4-[(Z)-5-hydroxy-3-methylpent-3-enyl]-4a,8,8-trimethyl-3-methylidene-2,4,5,6,7,8a-hexahydro-1H-naphthalen-2-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
CID 95224913

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C=C1C(OO)CC2C(CCC2(C)O)C(C)(C)C1CCC1C(C)(O)CCC2OC(C)(C)C(O)CCC21C.
What is the InChIKey of 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?
The InChIKey is PWINAHBZPRMJKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52O6/c1-18-19(26(2,3)20-11-15-29(7,32)21(20)17-22(18)36-34)9-10-23-28(6)14-12-24(31)27(4,5)35-25(28)13-16-30(23,8)33/h19-25,31-34H,1,9-17H2,2-8H3.
What are the key properties of 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?
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 has a molecular weight of 508.74 g/mol, XLogP of 5.49, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163112450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).