(4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol

C15H26O3 — CID 46872581

IUPAC(4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol
SMILESC[C@H]1C[C@H](O)[C@H](CO)[C@H](CO)C2=CC(C)(C)C[C@H]21
InChIInChI=1S/C15H26O3/c1-9-4-14(18)13(8-17)12(7-16)11-6-15(2,3)5-10(9)11/h6,9-10,12-14,16-18H,4-5,7-8H2,1-3H3/t9-,10-,12+,13+,14-/m0/s1
InChIKeyICVPRJWKJDJJOV-YRASXDPISA-N
MW254.37 g/mol
LogP1.58
Rot. Bonds2

About (4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol

(4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol (PubChem CID 46872581) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol.

Molecular Properties

Compound Name(4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol
PubChem CID46872581
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol
SMILESC[C@H]1C[C@H](O)[C@H](CO)[C@H](CO)C2=CC(C)(C)C[C@H]21
InChIInChI=1S/C15H26O3/c1-9-4-14(18)13(8-17)12(7-16)11-6-15(2,3)5-10(9)11/h6,9-10,12-14,16-18H,4-5,7-8H2,1-3H3/t9-,10-,12+,13+,14-/m0/s1
InChIKeyICVPRJWKJDJJOV-YRASXDPISA-N
XLogP1.58
TPSA60.69 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
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 (4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol?
The IUPAC name of (4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol (CID 46872581) is (4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol.
What is the SMILES notation for (4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol?
The canonical SMILES for (4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol is C[C@H]1C[C@H](O)[C@H](CO)[C@H](CO)C2=CC(C)(C)C[C@H]21.
What is the InChIKey of (4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol?
The InChIKey is ICVPRJWKJDJJOV-YRASXDPISA-N. The full InChI is InChI=1S/C15H26O3/c1-9-4-14(18)13(8-17)12(7-16)11-6-15(2,3)5-10(9)11/h6,9-10,12-14,16-18H,4-5,7-8H2,1-3H3/t9-,10-,12+,13+,14-/m0/s1.
What are the key properties of (4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol?
(4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol has a molecular weight of 254.37 g/mol, XLogP of 1.58, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,6S,8S,8aS)-4,5-bis(hydroxymethyl)-2,2,8-trimethyl-4,5,6,7,8,8a-hexahydro-1H-azulen-6-ol is sourced from PubChem (CID 46872581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).