(1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol

C15H26O3 — CID 46872467

IUPAC(1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol
SMILESC[C@H]1CC[C@H](CO)C(CO)=C2[C@H]1CC(C)(C)[C@@H]2O
InChIInChI=1S/C15H26O3/c1-9-4-5-10(7-16)12(8-17)13-11(9)6-15(2,3)14(13)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10+,11-,14+/m0/s1
InChIKeyVAKGCQGAOMIBKI-BBGACYKPSA-N
MW254.37 g/mol
LogP1.72
Rot. Bonds2

About (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol

(1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol (PubChem CID 46872467) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol.

Molecular Properties

Compound Name(1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol
PubChem CID46872467
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol
SMILESC[C@H]1CC[C@H](CO)C(CO)=C2[C@H]1CC(C)(C)[C@@H]2O
InChIInChI=1S/C15H26O3/c1-9-4-5-10(7-16)12(8-17)13-11(9)6-15(2,3)14(13)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10+,11-,14+/m0/s1
InChIKeyVAKGCQGAOMIBKI-BBGACYKPSA-N
XLogP1.72
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 ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol?
The IUPAC name of (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol (CID 46872467) is (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol.
What is the SMILES notation for (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol?
The canonical SMILES for (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol is C[C@H]1CC[C@H](CO)C(CO)=C2[C@H]1CC(C)(C)[C@@H]2O.
What is the InChIKey of (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol?
The InChIKey is VAKGCQGAOMIBKI-BBGACYKPSA-N. The full InChI is InChI=1S/C15H26O3/c1-9-4-5-10(7-16)12(8-17)13-11(9)6-15(2,3)14(13)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10+,11-,14+/m0/s1.
What are the key properties of (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol?
(1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol has a molecular weight of 254.37 g/mol, XLogP of 1.72, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3aS,4S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-1-ol is sourced from PubChem (CID 46872467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).