(1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol

C16H28O2 — CID 142946636

IUPAC(1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol
SMILESCC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)C2(C)[C@@H](O)C1
InChIInChI=1S/C16H28O2/c1-11(2)16(18)9-8-14(4)7-6-12(3)10-13(17)15(14,16)5/h6,11,13,17-18H,7-10H2,1-5H3/t13-,14-,15?,16+/m0/s1
InChIKeyXRBBUWKFQHUSMI-FCMBSTCGSA-N
MW252.40 g/mol
LogP3.28
Rot. Bonds1

About (1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol

(1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol (PubChem CID 142946636) has the molecular formula C16H28O2 and a molecular weight of 252.40 g/mol. Its IUPAC name is (1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol.

Molecular Properties

Compound Name(1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol
PubChem CID142946636
Molecular FormulaC16H28O2
Molecular Weight252.40 g/mol
Exact Mass252.21
IUPAC Name(1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol
SMILESCC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)C2(C)[C@@H](O)C1
InChIInChI=1S/C16H28O2/c1-11(2)16(18)9-8-14(4)7-6-12(3)10-13(17)15(14,16)5/h6,11,13,17-18H,7-10H2,1-5H3/t13-,14-,15?,16+/m0/s1
InChIKeyXRBBUWKFQHUSMI-FCMBSTCGSA-N
XLogP3.28
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.40
LogP ≤ 53.28
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

3aalpha(1H)-Azulenol, 2,3,4,5,8,8a-hexahydro-3alpha-isopropyl-6,8aalpha-dimethyl-, (+)-
CID 287687
(1R,2S,3aS,8aR)-3a,6-dimethyl-1-(propan-2-yl)-1,2,3,3a,4,7,8,8a-octahydroazulene-1,2-diol
CID 10376935
Jaeschkeanadiol
CID 10125228
Carotol
CID 442347
Cyclooctatin
CID 5467942
(1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol
CID 46211176
17-Hydroxycyclooctatin, (rel)-
CID 52937079
Fusicocca-1,10(14)-diene-8beta,16-diol
CID 90657589
poricotriol G
CID 51039395
8Beta-Hydroxypachydictyol A
CID 53325968
Caf603
CID 102427588
Trichocarane D
CID 10778467

Frequently Asked Questions

What is the IUPAC name of (1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol?
The IUPAC name of (1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol (CID 142946636) is (1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol.
What is the SMILES notation for (1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol?
The canonical SMILES for (1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol is CC1=CC[C@@]2(C)CC[C@@](O)(C(C)C)C2(C)[C@@H](O)C1.
What is the InChIKey of (1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol?
The InChIKey is XRBBUWKFQHUSMI-FCMBSTCGSA-N. The full InChI is InChI=1S/C16H28O2/c1-11(2)16(18)9-8-14(4)7-6-12(3)10-13(17)15(14,16)5/h6,11,13,17-18H,7-10H2,1-5H3/t13-,14-,15?,16+/m0/s1.
What are the key properties of (1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol?
(1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol has a molecular weight of 252.40 g/mol, XLogP of 3.28, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,8S)-3a,6,8a-trimethyl-1-propan-2-yl-3,4,7,8-tetrahydro-2H-azulene-1,8-diol is sourced from PubChem (CID 142946636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).