(3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

C13H22O3 — CID 11356583

IUPAC(3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCCCC[C@@H]1C=C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C13H22O3/c1-4-5-6-9-7-8-10-12(11(9)14)16-13(2,3)15-10/h7-12,14H,4-6H2,1-3H3/t9-,10+,11+,12+/m1/s1
InChIKeyRGPNMCYLWMWCSQ-RHYQMDGZSA-N
MW226.32 g/mol
LogP2.24
Rot. Bonds3

About (3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol

(3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (PubChem CID 11356583) has the molecular formula C13H22O3 and a molecular weight of 226.32 g/mol. Its IUPAC name is (3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.

Molecular Properties

Compound Name(3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
PubChem CID11356583
Molecular FormulaC13H22O3
Molecular Weight226.32 g/mol
Exact Mass226.16
IUPAC Name(3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
SMILESCCCC[C@@H]1C=C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O
InChIInChI=1S/C13H22O3/c1-4-5-6-9-7-8-10-12(11(9)14)16-13(2,3)15-10/h7-12,14H,4-6H2,1-3H3/t9-,10+,11+,12+/m1/s1
InChIKeyRGPNMCYLWMWCSQ-RHYQMDGZSA-N
XLogP2.24
TPSA38.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.32
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3aR,5S,7aS)-2,2,7a-trimethyl-4,5-dihydro-3aH-1,3-benzodioxol-5-yl]propane-1,3-diol
CID 10999192
(3aS,4R,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 11008348
(3aR,4S,7R,7aS)-7a-[(Z)-8,8-dimethoxyoct-1-enyl]-2,2-dimethyl-4,7-dihydro-3aH-1,3-benzodioxole-4,7-diol
CID 130385733
(E,1S,2R)-1-cyclohexyl-2-(methoxymethoxy)pent-3-en-1-ol
CID 10331368
1-Cyclohexyl-2,2-diethoxybut-3-en-1-ol
CID 10514323
(3aS,7aR)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 46180360
(3aR,4R,7aS)-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 46703882
(3aS,4R,7R,7aR)-2,2-dimethyl-7-[(E)-1-trimethylsilylprop-1-en-2-yl]-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-ol
CID 102036846
(E,1S,2S)-1-cyclohexyl-2-(methoxymethoxy)pent-3-en-1-ol
CID 134992868
(Z,2R,5S)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-methyltetradec-3-ene-1,5-diol
CID 135048432
(1S)-1-[(2S)-2,5-dihydrofuran-2-yl]-6-methylheptan-1-ol
CID 10352718
4-(1,4-Dioxaspiro[4.4]non-8-en-7-yl)butan-1-ol
CID 10856443

Frequently Asked Questions

What is the IUPAC name of (3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The IUPAC name of (3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol (CID 11356583) is (3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol.
What is the SMILES notation for (3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The canonical SMILES for (3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is CCCC[C@@H]1C=C[C@@H]2OC(C)(C)O[C@@H]2[C@H]1O.
What is the InChIKey of (3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
The InChIKey is RGPNMCYLWMWCSQ-RHYQMDGZSA-N. The full InChI is InChI=1S/C13H22O3/c1-4-5-6-9-7-8-10-12(11(9)14)16-13(2,3)15-10/h7-12,14H,4-6H2,1-3H3/t9-,10+,11+,12+/m1/s1.
What are the key properties of (3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol?
(3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol has a molecular weight of 226.32 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,4S,5R,7aS)-5-butyl-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-4-ol is sourced from PubChem (CID 11356583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).