(3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol

C15H26O3 — CID 162957043

IUPAC(3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol
SMILESC[C@@H]1C=C(CO)[C@H](CO)[C@H](O)[C@H]2CC(C)(C)C[C@H]21
InChIInChI=1S/C15H26O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,9,11-14,16-18H,5-8H2,1-3H3/t9-,11+,12+,13+,14-/m1/s1
InChIKeyUMXJEXAFNWMBJX-KYLSFTOHSA-N
MW254.37 g/mol
LogP1.58
Rot. Bonds2

About (3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol

(3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol (PubChem CID 162957043) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol.

Molecular Properties

Compound Name(3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol
PubChem CID162957043
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol
SMILESC[C@@H]1C=C(CO)[C@H](CO)[C@H](O)[C@H]2CC(C)(C)C[C@H]21
InChIInChI=1S/C15H26O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,9,11-14,16-18H,5-8H2,1-3H3/t9-,11+,12+,13+,14-/m1/s1
InChIKeyUMXJEXAFNWMBJX-KYLSFTOHSA-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 (3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol?
The IUPAC name of (3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol (CID 162957043) is (3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol.
What is the SMILES notation for (3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol?
The canonical SMILES for (3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol is C[C@@H]1C=C(CO)[C@H](CO)[C@H](O)[C@H]2CC(C)(C)C[C@H]21.
What is the InChIKey of (3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol?
The InChIKey is UMXJEXAFNWMBJX-KYLSFTOHSA-N. The full InChI is InChI=1S/C15H26O3/c1-9-4-10(7-16)13(8-17)14(18)12-6-15(2,3)5-11(9)12/h4,9,11-14,16-18H,5-8H2,1-3H3/t9-,11+,12+,13+,14-/m1/s1.
What are the key properties of (3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol?
(3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-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 (3aS,4R,5R,8S,8aS)-5,6-bis(hydroxymethyl)-2,2,8-trimethyl-3,3a,4,5,8,8a-hexahydro-1H-azulen-4-ol is sourced from PubChem (CID 162957043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).