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

C15H26O3 — CID 23643843

IUPAC(3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol
SMILESC[C@@H]1[C@@H]2CC(C)(C)CC2=C(CO)[C@@H](CO)C[C@@H]1O
InChIInChI=1S/C15H26O3/c1-9-11-5-15(2,3)6-12(11)13(8-17)10(7-16)4-14(9)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10-,11+,14+/m1/s1
InChIKeyGPDUBFUNTPFFDM-PUHVVEEASA-N
MW254.37 g/mol
LogP1.72
Rot. Bonds2

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

(3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol (PubChem CID 23643843) has the molecular formula C15H26O3 and a molecular weight of 254.37 g/mol. Its IUPAC name is (3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol.

Molecular Properties

Compound Name(3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol
PubChem CID23643843
Molecular FormulaC15H26O3
Molecular Weight254.37 g/mol
Exact Mass254.19
IUPAC Name(3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol
SMILESC[C@@H]1[C@@H]2CC(C)(C)CC2=C(CO)[C@@H](CO)C[C@@H]1O
InChIInChI=1S/C15H26O3/c1-9-11-5-15(2,3)6-12(11)13(8-17)10(7-16)4-14(9)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10-,11+,14+/m1/s1
InChIKeyGPDUBFUNTPFFDM-PUHVVEEASA-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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Related Compounds

(1R,3aR,5S,8aS)-6-(hydroxymethyl)-3a-methyl-1-prop-1-en-2-yl-2,3,4,5,8,8a-hexahydro-1H-azulen-5-ol
CID 46211176
3-(hydroxymethyl)-6,6,7b-trimethyl-2,4,4a,5,7,7a-hexahydro-1H-cyclobuta[e]indene-1,4-diol
CID 494950
trans-(1S,2R)-2-[(1R,2E,3S)-3-hydroxy-2-(1-hydroxypropan-2-ylidene)-1-methylcyclobutyl]-4,4-dimethylcyclopentan-1-ol
CID 21609781
Schisanwilsonene A
CID 42638973
(+)-(3S,6S,7S,10S)-tremul-1-ene-10,11,12-triol
CID 46872467
Illudane
CID 11770397
(1R,2S,4R,5R,7S)-7-(2-hydroxypropan-2-yl)-1,4-dimethyl-1,2,3,4,5,6,7,8-octahydroazulene-2,5-diol
CID 16681441
(1S,3aR,4R,8aR)-7-(hydroxymethyl)-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-ol
CID 155546537
Tremulenediol A
CID 10263611
Tremulenediol C
CID 10466746
Sddddljocmwsoq-nebzkdrisa-
CID 14544222
4,12-Dihydroxysterpurene
CID 15161415

Frequently Asked Questions

What is the IUPAC name of (3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol?
The IUPAC name of (3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol (CID 23643843) is (3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol.
What is the SMILES notation for (3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol?
The canonical SMILES for (3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol is C[C@@H]1[C@@H]2CC(C)(C)CC2=C(CO)[C@@H](CO)C[C@@H]1O.
What is the InChIKey of (3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol?
The InChIKey is GPDUBFUNTPFFDM-PUHVVEEASA-N. The full InChI is InChI=1S/C15H26O3/c1-9-11-5-15(2,3)6-12(11)13(8-17)10(7-16)4-14(9)18/h9-11,14,16-18H,4-8H2,1-3H3/t9-,10-,11+,14+/m1/s1.
What are the key properties of (3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol?
(3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-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 (3aS,4R,5S,7S)-7,8-bis(hydroxymethyl)-2,2,4-trimethyl-3,3a,4,5,6,7-hexahydro-1H-azulen-5-ol is sourced from PubChem (CID 23643843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).