(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde

C10H14O3 — CID 10965149

IUPAC(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
SMILESCC1(C)O[C@H]2C=C(C=O)CC[C@H]2O1
InChIInChI=1S/C10H14O3/c1-10(2)12-8-4-3-7(6-11)5-9(8)13-10/h5-6,8-9H,3-4H2,1-2H3/t8-,9+/m1/s1
InChIKeyYXFGHMPWCBMQLR-BDAKNGLRSA-N
MW182.22 g/mol
LogP1.43
Rot. Bonds1

About (3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde

(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde (PubChem CID 10965149) has the molecular formula C10H14O3 and a molecular weight of 182.22 g/mol. Its IUPAC name is (3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde.

Molecular Properties

Compound Name(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
PubChem CID10965149
Molecular FormulaC10H14O3
Molecular Weight182.22 g/mol
Exact Mass182.09
IUPAC Name(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
SMILESCC1(C)O[C@H]2C=C(C=O)CC[C@H]2O1
InChIInChI=1S/C10H14O3/c1-10(2)12-8-4-3-7(6-11)5-9(8)13-10/h5-6,8-9H,3-4H2,1-2H3/t8-,9+/m1/s1
InChIKeyYXFGHMPWCBMQLR-BDAKNGLRSA-N
XLogP1.43
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Methyl 1,4-dioxaspiro[4.5]dec-7-ene-8-carboxylate
CID 12563052
methyl (3aR,7aS)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carboxylate
CID 15059812
(3aS,6E,7aR)-2,2-dimethyl-6-propylidene-7,7a-dihydro-3aH-1,3-benzodioxole-5-carbaldehyde
CID 9991103
1-[(3aR,7aS)-2,2,7-trimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]-5-methylhex-4-en-3-one
CID 45113834
(3aR,7aS)-2,2,6-trimethyl-4,7a-dihydro-3aH-1,3-benzodioxol-5-one
CID 134856085
(3aS,6S,7R,7aS)-6-methoxy-7-(methoxymethoxy)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
CID 135074465
(3aS,7R,7aS)-4-fluoro-7-(methoxymethoxy)-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde
CID 10752023
1-Acetyl-4,4-ethylenedioxycyclohexene
CID 14165944
5-[(3aR,7aS)-2,2-dimethyl-3a,7a-dihydro-1,3-benzodioxol-4-yl]pentanal
CID 71813625
1,4-Dioxaspiro[4.5]dec-7-ene-8-carbaldehyde
CID 14753677
(1R,5R,6S)-5-(methoxymethoxy)-7-oxabicyclo[4.1.0]hept-2-ene-3-carbaldehyde
CID 89534651
(3aR,6S,7R,7aS)-6,7-dihydroxy-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-4-carbaldehyde
CID 162377050

Frequently Asked Questions

What is the IUPAC name of (3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde?
The IUPAC name of (3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde (CID 10965149) is (3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde.
What is the SMILES notation for (3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde?
The canonical SMILES for (3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde is CC1(C)O[C@H]2C=C(C=O)CC[C@H]2O1.
What is the InChIKey of (3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde?
The InChIKey is YXFGHMPWCBMQLR-BDAKNGLRSA-N. The full InChI is InChI=1S/C10H14O3/c1-10(2)12-8-4-3-7(6-11)5-9(8)13-10/h5-6,8-9H,3-4H2,1-2H3/t8-,9+/m1/s1.
What are the key properties of (3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde?
(3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde has a molecular weight of 182.22 g/mol, XLogP of 1.43, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7aR)-2,2-dimethyl-3a,6,7,7a-tetrahydro-1,3-benzodioxole-5-carbaldehyde is sourced from PubChem (CID 10965149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).