(3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol

C15H26O2 — CID 11020970

IUPAC(3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol
SMILESCC1=C[C@@H](O)[C@]2(C)CC[C@H](C(C)C)[C@@]2(O)CC1
InChIInChI=1S/C15H26O2/c1-10(2)12-6-7-14(4)13(16)9-11(3)5-8-15(12,14)17/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13-,14+,15+/m1/s1
InChIKeyDGARKVOVVYYTKH-KBXIAJHMSA-N
MW238.37 g/mol
LogP2.89
Rot. Bonds1

About (3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol

(3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol (PubChem CID 11020970) has the molecular formula C15H26O2 and a molecular weight of 238.37 g/mol. Its IUPAC name is (3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol.

Molecular Properties

Compound Name(3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol
PubChem CID11020970
Molecular FormulaC15H26O2
Molecular Weight238.37 g/mol
Exact Mass238.19
IUPAC Name(3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol
SMILESCC1=C[C@@H](O)[C@]2(C)CC[C@H](C(C)C)[C@@]2(O)CC1
InChIInChI=1S/C15H26O2/c1-10(2)12-6-7-14(4)13(16)9-11(3)5-8-15(12,14)17/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13-,14+,15+/m1/s1
InChIKeyDGARKVOVVYYTKH-KBXIAJHMSA-N
XLogP2.89
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.37
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3aR,4R,8aR)-8a-hydroxy-3a,6-dimethyl-1-propan-2-yl-1,2,3,4,7,8-hexahydroazulen-4-yl] (Z)-2-methylbut-2-enoate
CID 162995003
4,4,7-trimethyl-1-propan-2-yl-2,3,4a,5,6,8a-hexahydro-1H-naphthalene
CID 72512205
(1S,4R,4aS,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 11990360
(4S)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 6428325
(1S,3S,4S,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1,3-diol
CID 132579821
(1R,4R,4aS)-4,7-dimethyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-naphthalen-4a-ol
CID 91748042
(1S,2R,4R,4aS,8aS)-1,6-dimethyl-4-propan-2-yl-2,3,4,4a,7,8-hexahydro-1H-naphthalene-2,8a-diol
CID 139591646
(3R,3aR,5aR,5bR,7aS,9S,11aR,11bR,13aR,13bR)-3a,5a,5b,8,8,11a,13b-heptamethyl-3-propan-2-yl-2,3,4,5,6,7,7a,9,10,11,11b,12,13,13a-tetradecahydro-1H-cyclopenta[a]chrysen-9-ol
CID 162930757
(1R,3R,4E,7R,8Z,12S,13E)-1,5,9-trimethyl-12-propan-2-ylcyclotetradeca-4,8,13-triene-1,3,7-triol
CID 162922332
(1R,4S,4aR,8aR)-1,6-dimethyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalene-1-thiol
CID 44566866
cis-(1R,2R)-1-methyl-2-propan-2-ylcyclopentan-1-ol
CID 158874958
trans-(1S,2R)-2-propan-2-yl-1-(trifluoromethyl)cyclobutan-1-ol
CID 146559803

Frequently Asked Questions

What is the IUPAC name of (3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol?
The IUPAC name of (3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol (CID 11020970) is (3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol.
What is the SMILES notation for (3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol?
The canonical SMILES for (3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol is CC1=C[C@@H](O)[C@]2(C)CC[C@H](C(C)C)[C@@]2(O)CC1.
What is the InChIKey of (3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol?
The InChIKey is DGARKVOVVYYTKH-KBXIAJHMSA-N. The full InChI is InChI=1S/C15H26O2/c1-10(2)12-6-7-14(4)13(16)9-11(3)5-8-15(12,14)17/h9-10,12-13,16-17H,5-8H2,1-4H3/t12-,13-,14+,15+/m1/s1.
What are the key properties of (3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol?
(3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol has a molecular weight of 238.37 g/mol, XLogP of 2.89, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aS,8R,8aS)-6,8a-dimethyl-3-propan-2-yl-1,2,3,4,5,8-hexahydroazulene-3a,8-diol is sourced from PubChem (CID 11020970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).