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

C21H40O2 — CID 170527310

IUPAC(2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
SMILESCCCC(CC)[C@H]1CCCC2C[C@@H](C(CC)CC)C(O)C2C1O
InChIInChI=1S/C21H40O2/c1-5-10-15(8-4)17-12-9-11-16-13-18(14(6-2)7-3)21(23)19(16)20(17)22/h14-23H,5-13H2,1-4H3/t15?,16?,17-,18+,19?,20?,21?/m1/s1
InChIKeySUPQTGVXHGPIMB-SWNAAPAUSA-N
MW324.55 g/mol
LogP5.02
Rot. Bonds7

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

(2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol (PubChem CID 170527310) has the molecular formula C21H40O2 and a molecular weight of 324.55 g/mol. Its IUPAC name is (2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol.

Molecular Properties

Compound Name(2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
PubChem CID170527310
Molecular FormulaC21H40O2
Molecular Weight324.55 g/mol
Exact Mass324.30
IUPAC Name(2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
SMILESCCCC(CC)[C@H]1CCCC2C[C@@H](C(CC)CC)C(O)C2C1O
InChIInChI=1S/C21H40O2/c1-5-10-15(8-4)17-12-9-11-16-13-18(14(6-2)7-3)21(23)19(16)20(17)22/h14-23H,5-13H2,1-4H3/t15?,16?,17-,18+,19?,20?,21?/m1/s1
InChIKeySUPQTGVXHGPIMB-SWNAAPAUSA-N
XLogP5.02
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500324.55
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze (2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol with MolForge

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Launch Full Analysis

Related Compounds

(2R)-2,7-di(pentan-3-yl)-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol
CID 170527872
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
trans-(1S,2R)-2-[(3S)-octan-3-yl]cyclopentan-1-ol
CID 101119918
1-butan-2-yl-2-pentan-3-ylcyclopentane
CID 123672278
(2S,3R,4S,5R)-2-hexan-3-yloxane-3,4,5-triol
CID 70483403
3-[(3R)-hexan-3-yl]bicyclo[3.3.1]nonane
CID 123239520
(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
1-hexan-3-yl-3-methylcyclohexane
CID 143887329

Frequently Asked Questions

What is the IUPAC name of (2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
The IUPAC name of (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) is (2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol.
What is the SMILES notation for (2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
The canonical SMILES for (2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol is CCCC(CC)[C@H]1CCCC2C[C@@H](C(CC)CC)C(O)C2C1O.
What is the InChIKey of (2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
The InChIKey is SUPQTGVXHGPIMB-SWNAAPAUSA-N. The full InChI is InChI=1S/C21H40O2/c1-5-10-15(8-4)17-12-9-11-16-13-18(14(6-2)7-3)21(23)19(16)20(17)22/h14-23H,5-13H2,1-4H3/t15?,16?,17-,18+,19?,20?,21?/m1/s1.
What are the key properties of (2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol?
(2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol has a molecular weight of 324.55 g/mol, XLogP of 5.02, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,7R)-7-hexan-3-yl-2-pentan-3-yl-1,2,3,3a,4,5,6,7,8,8a-decahydroazulene-1,8-diol is sourced from PubChem (CID 170527310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).