[(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol

C15H26O3 — CID 46872579

IUPAC[(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol
SMILESC[C@H]1CC[C@H](CO)[C@H](CO)C2=C[C@@](C)(CO)C[C@H]21
InChIInChI=1S/C15H26O3/c1-10-3-4-11(7-16)14(8-17)13-6-15(2,9-18)5-12(10)13/h6,10-12,14,16-18H,3-5,7-9H2,1-2H3/t10-,11+,12-,14-,15-/m0/s1
InChIKeyCXRTZNIGUJLOOU-XXUMUBMXSA-N
MW254.37 g/mol
LogP1.58
Rot. Bonds3

About [(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol

[(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol (PubChem CID 46872579) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is [(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol.

Molecular Properties

Compound Name[(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol
PubChem CID46872579
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name[(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol
SMILESC[C@H]1CC[C@H](CO)[C@H](CO)C2=C[C@@](C)(CO)C[C@H]21
InChIInChI=1S/C15H26O3/c1-10-3-4-11(7-16)14(8-17)13-6-15(2,9-18)5-12(10)13/h6,10-12,14,16-18H,3-5,7-9H2,1-2H3/t10-,11+,12-,14-,15-/m0/s1
InChIKeyCXRTZNIGUJLOOU-XXUMUBMXSA-N
XLogP1.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.37
LogP ≤ 51.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol with MolForge

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Related Compounds

Sandalore
CID 103212
3-Cyclopentene-1-butanol, beta,2,2,3-tetramethyl-
CID 166220
Pachydictyol A
CID 122837
Bicyclo[4.1.0]hept-4-ene-3-methanol, 4,7,7-trimethyl-
CID 85800
Ncgc00381166-01_C15H26O3_
CID 75528935
(3aS,4R,5S,8S,8aR)-3,8-dimethyl-5-[(2R)-6-methylhept-5-en-2-yl]-3a,4,5,6,7,8a-hexahydro-1H-azulene-4,8-diol
CID 14164270
2-[(8R,8aR)-8,8a-dimethyl-4,6,7,8-tetrahydro-3H-naphthalen-2-yl]propan-1-ol
CID 91748873
3-Cyclopentene-1-butanol, beta,2,2,3-tetramethyl-delta-methylene-
CID 16063533
8Beta-Hydroxypachydictyol A
CID 53325968
(-)-(2S,3S,6S,7S,9R)-Tremul-1(10)-Ene-11,12,14-Triol
CID 46872469
Dictyol E
CID 3085254
Cambridge id 5181623
CID 660718

Frequently Asked Questions

What is the IUPAC name of [(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol?
The IUPAC name of [(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol (CID 46872579) is [(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol.
What is the SMILES notation for [(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol?
The canonical SMILES for [(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol is C[C@H]1CC[C@H](CO)[C@H](CO)C2=C[C@@](C)(CO)C[C@H]21.
What is the InChIKey of [(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol?
The InChIKey is CXRTZNIGUJLOOU-XXUMUBMXSA-N. The full InChI is InChI=1S/C15H26O3/c1-10-3-4-11(7-16)14(8-17)13-6-15(2,9-18)5-12(10)13/h6,10-12,14,16-18H,3-5,7-9H2,1-2H3/t10-,11+,12-,14-,15-/m0/s1.
What are the key properties of [(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol?
[(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol has a molecular weight of 254.37 g/mol, XLogP of 1.58, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,4S,5S,8S,8aS)-2,4-bis(hydroxymethyl)-2,8-dimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-5-yl]methanol is sourced from PubChem (CID 46872579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).