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

C20H38O2 — CID 170527872

IUPAC(2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
SMILESCCC(CC)C1CCCC2C[C@H](C(CC)CC)C(O)C2C1O
InChIInChI=1S/C20H38O2/c1-5-13(6-2)16-11-9-10-15-12-17(14(7-3)8-4)20(22)18(15)19(16)21/h13-22H,5-12H2,1-4H3/t15?,16?,17-,18?,19?,20?/m1/s1
InChIKeyKILIWUFYJZZSCC-JNGLLJGYSA-N
MW310.52 g/mol
LogP4.63
Rot. Bonds6

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

(2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol (PubChem CID 170527872) has the molecular formula C20H38O2 and a molecular weight of 310.52 g/mol. Its IUPAC name is (2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol.

Molecular Properties

Compound Name(2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
PubChem CID170527872
Molecular FormulaC20H38O2
Molecular Weight310.52 g/mol
Exact Mass310.29
IUPAC Name(2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
SMILESCCC(CC)C1CCCC2C[C@H](C(CC)CC)C(O)C2C1O
InChIInChI=1S/C20H38O2/c1-5-13(6-2)16-11-9-10-15-12-17(14(7-3)8-4)20(22)18(15)19(16)21/h13-22H,5-12H2,1-4H3/t15?,16?,17-,18?,19?,20?/m1/s1
InChIKeyKILIWUFYJZZSCC-JNGLLJGYSA-N
XLogP4.63
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.52
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(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-pentan-3-yl-1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene-1,8-diol
CID 170527852
(2R)-2,7-di(propan-2-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
CID 170527257
(2R,7S)-7-ethyl-2-propan-2-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
CID 170527722
1-butan-2-yl-2-pentan-3-ylcyclopentane
CID 123672278
(2R,7S)-2,7-diethyl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
CID 170527884
9-pentan-3-ylbicyclo[3.3.1]nonane
CID 18442189
(2S,6S)-6-ethyl-2-propan-2-yl-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-1,7-diol
CID 170528391
(3aR,5R,6S,7aS)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene-5,6-diol
CID 130891181
trans-(1S,2R)-2-[(3S)-octan-3-yl]cyclopentan-1-ol
CID 101119918
(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
2-methyl-N-[(2-pentan-3-ylcyclopentyl)methyl]propan-2-amine
CID 81027395

Frequently Asked Questions

What is the IUPAC name of (2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
The IUPAC name of (2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol (CID 170527872) is (2R)-2,7-di(pentan-3-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(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
The canonical SMILES for (2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol is CCC(CC)C1CCCC2C[C@H](C(CC)CC)C(O)C2C1O.
What is the InChIKey of (2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
The InChIKey is KILIWUFYJZZSCC-JNGLLJGYSA-N. The full InChI is InChI=1S/C20H38O2/c1-5-13(6-2)16-11-9-10-15-12-17(14(7-3)8-4)20(22)18(15)19(16)21/h13-22H,5-12H2,1-4H3/t15?,16?,17-,18?,19?,20?/m1/s1.
What are the key properties of (2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
(2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol has a molecular weight of 310.52 g/mol, XLogP of 4.63, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol is sourced from PubChem (CID 170527872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).