[(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol

C18H30O3 — CID 101394433

IUPAC[(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol
SMILESCC(C)[C@@H]1CC[C@@]2(C)[C@H]1C=C(CO)C[C@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H30O3/c1-11(2)13-6-7-18(5)14(13)8-12(10-19)9-15-16(18)21-17(3,4)20-15/h8,11,13-16,19H,6-7,9-10H2,1-5H3/t13-,14-,15+,16-,18-/m0/s1
InChIKeyNRNQVCNAWNDYOT-RPUYLAQPSA-N
MW294.44 g/mol
LogP3.52
Rot. Bonds2

About [(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol

[(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol (PubChem CID 101394433) has the molecular formula C18H30O3 and a molecular weight of 294.44 g/mol. Its IUPAC name is [(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol.

Molecular Properties

Compound Name[(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol
PubChem CID101394433
Molecular FormulaC18H30O3
Molecular Weight294.44 g/mol
Exact Mass294.22
IUPAC Name[(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol
SMILESCC(C)[C@@H]1CC[C@@]2(C)[C@H]1C=C(CO)C[C@H]1OC(C)(C)O[C@@H]12
InChIInChI=1S/C18H30O3/c1-11(2)13-6-7-18(5)14(13)8-12(10-19)9-15-16(18)21-17(3,4)20-15/h8,11,13-16,19H,6-7,9-10H2,1-5H3/t13-,14-,15+,16-,18-/m0/s1
InChIKeyNRNQVCNAWNDYOT-RPUYLAQPSA-N
XLogP3.52
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol with MolForge

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Related Compounds

[(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxol-5-yl]methanol
CID 10726152
(1S,4S,4aR,8aS)-6-(hydroxymethyl)-1-methyl-4-propan-2-yl-3,4,4a,7,8,8a-hexahydro-2H-naphthalen-1-ol
CID 25195166
(1S,3aR,6aR)-5-(hydroxymethyl)-1-methyl-3,3a,4,6a-tetrahydro-2H-pentalen-1-ol
CID 10702257
5-(hydroxymethyl)-1-methyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-4-en-3-ol
CID 163113772
(1R,2R,4aS,5S,6S,8aS)-8a-methyl-4-methylidene-6-propan-2-yl-1,2,3,4a,5,6,7,8-octahydronaphthalene-1,2,5-triol
CID 11994819
(4aS,5R,8R,8aR)-8-hydroxy-3-(hydroxymethyl)-8-methyl-5-propan-2-yl-1,4a,5,6,7,8a-hexahydronaphthalen-2-one
CID 102401772
[(1R,6R)-7,7-dimethyl-3-bicyclo[4.1.0]hept-2-enyl]methanol
CID 98049886
(1S,4S)-6-(hydroxymethyl)-1-methyl-7-methylidene-4-propan-2-yl-2,3,4,4a,8,8a-hexahydronaphthalen-1-ol
CID 162821030
(3S,3aR,8S,8aS)-8-isothiocyanato-5,8a-dimethyl-3-propan-2-yl-2,3,3a,6,7,8-hexahydro-1H-azulene
CID 25104905
(4aR,5S,7aS)-7a-methyl-5-propan-2-yl-4a,5,6,7-tetrahydrocyclopenta[b]pyran-2-one
CID 95565261
[(1R,3aR,4R,8aS)-7-formyl-3a-methyl-1-propan-2-yl-2,3,4,5,6,8a-hexahydro-1H-azulen-4-yl] acetate
CID 162999790
(1R,2S,5S)-5-(2-hydroxyethyl)-5-methyl-2-propan-2-ylcyclohexan-1-ol
CID 174920728

Frequently Asked Questions

What is the IUPAC name of [(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol?
The IUPAC name of [(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol (CID 101394433) is [(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol.
What is the SMILES notation for [(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol?
The canonical SMILES for [(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol is CC(C)[C@@H]1CC[C@@]2(C)[C@H]1C=C(CO)C[C@H]1OC(C)(C)O[C@@H]12.
What is the InChIKey of [(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol?
The InChIKey is NRNQVCNAWNDYOT-RPUYLAQPSA-N. The full InChI is InChI=1S/C18H30O3/c1-11(2)13-6-7-18(5)14(13)8-12(10-19)9-15-16(18)21-17(3,4)20-15/h8,11,13-16,19H,6-7,9-10H2,1-5H3/t13-,14-,15+,16-,18-/m0/s1.
What are the key properties of [(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol?
[(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol has a molecular weight of 294.44 g/mol, XLogP of 3.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,6aR,7S,9aS,9bR)-2,2,9a-trimethyl-7-propan-2-yl-4,6a,7,8,9,9b-hexahydro-3aH-azuleno[4,5-d][1,3]dioxol-5-yl]methanol is sourced from PubChem (CID 101394433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).