(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol

C16H30O2 — CID 170527257

IUPAC(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
SMILESCC(C)C1CCCC2C[C@H](C(C)C)C(O)C2C1O
InChIInChI=1S/C16H30O2/c1-9(2)12-7-5-6-11-8-13(10(3)4)16(18)14(11)15(12)17/h9-18H,5-8H2,1-4H3/t11?,12?,13-,14?,15?,16?/m1/s1
InChIKeyREYKGUDSKQWDMC-UNFKKNOASA-N
MW254.41 g/mol
LogP3.07
Rot. Bonds2

About (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol

(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol (PubChem CID 170527257) has the molecular formula C16H30O2 and a molecular weight of 254.41 g/mol. Its IUPAC name is (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol.

Molecular Properties

Compound Name(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
PubChem CID170527257
Molecular FormulaC16H30O2
Molecular Weight254.41 g/mol
Exact Mass254.22
IUPAC Name(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
SMILESCC(C)C1CCCC2C[C@H](C(C)C)C(O)C2C1O
InChIInChI=1S/C16H30O2/c1-9(2)12-7-5-6-11-8-13(10(3)4)16(18)14(11)15(12)17/h9-18H,5-8H2,1-4H3/t11?,12?,13-,14?,15?,16?/m1/s1
InChIKeyREYKGUDSKQWDMC-UNFKKNOASA-N
XLogP3.07
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.41
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2R,7S)-7-ethyl-2-propan-2-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
CID 170527722
(2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
CID 170527872
(2S,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol
CID 170528391
(2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
CID 170527310
2-methoxy-6-propan-2-ylcyclohexan-1-ol
CID 140573404
cis-(1R,2S)-3,5-di(propan-2-yl)cyclopentane-1,2-diol
CID 162463333
(1S)-1,2-di(propan-2-yl)cyclopentane
CID 161356354
2-ethyl-6-propan-2-ylcyclohexan-1-ol
CID 58534394
(3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol
CID 130891181
(2R,7S)-2-propan-2-yl-7-propyl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol
CID 170527496
2,5-di(propan-2-yl)bicyclo[2.2.2]octane
CID 140828495
(2R,7R)-2,7-bis(2,4-dimethylpentan-3-yl)-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol
CID 170528430

Frequently Asked Questions

What is the IUPAC name of (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
The IUPAC name of (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol (CID 170527257) is (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol.
What is the SMILES notation for (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
The canonical SMILES for (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol is CC(C)C1CCCC2C[C@H](C(C)C)C(O)C2C1O.
What is the InChIKey of (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
The InChIKey is REYKGUDSKQWDMC-UNFKKNOASA-N. The full InChI is InChI=1S/C16H30O2/c1-9(2)12-7-5-6-11-8-13(10(3)4)16(18)14(11)15(12)17/h9-18H,5-8H2,1-4H3/t11?,12?,13-,14?,15?,16?/m1/s1.
What are the key properties of (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol has a molecular weight of 254.41 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol is sourced from PubChem (CID 170527257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).