(3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde

C12H16O3 — CID 10398140

IUPAC(3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde
SMILESCC1(C)O[C@@H]2C[C@H]3CCC(C=O)=C3[C@@H]2O1
InChIInChI=1S/C12H16O3/c1-12(2)14-9-5-7-3-4-8(6-13)10(7)11(9)15-12/h6-7,9,11H,3-5H2,1-2H3/t7-,9-,11-/m1/s1
InChIKeySQVMXRYFAWEWOZ-BCMRRPTOSA-N
MW208.26 g/mol
LogP1.82
Rot. Bonds1

About (3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde

(3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde (PubChem CID 10398140) has the molecular formula C12H16O3 and a molecular weight of 208.26 g/mol. Its IUPAC name is (3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde.

Molecular Properties

Compound Name(3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde
PubChem CID10398140
Molecular FormulaC12H16O3
Molecular Weight208.26 g/mol
Exact Mass208.11
IUPAC Name(3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde
SMILESCC1(C)O[C@@H]2C[C@H]3CCC(C=O)=C3[C@@H]2O1
InChIInChI=1S/C12H16O3/c1-12(2)14-9-5-7-3-4-8(6-13)10(7)11(9)15-12/h6-7,9,11H,3-5H2,1-2H3/t7-,9-,11-/m1/s1
InChIKeySQVMXRYFAWEWOZ-BCMRRPTOSA-N
XLogP1.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.26
LogP ≤ 51.82
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

(6aS)-2,2-dimethyl-3a,5,6,6a-tetrahydrocyclopenta[d][1,3]dioxol-4-one
CID 143329157
2,2-dimethyl-4,4a,5,6,7,7a-hexahydrocyclopenta[d][1,3]dioxine-4-carbaldehyde
CID 74396576
(3aS,5aS,8bS)-2,2-dimethyl-3a,4,5,5a,6,8b-hexahydroindeno[4,5-d][1,3]dioxol-7-one
CID 102507463
2,2,6,6-tetramethyl-7,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-4-one
CID 76653251
(1S,10S,14S,23S)-12,12,25,25-tetramethyl-3,8,11,13,16,21,24,26-octaoxatricyclo[21.3.0.010,14]hexacosane-4,7,17,20-tetrone
CID 101078667
(3aR,8aS,9aR)-2,2-dimethyl-6,8a,9,9a-tetrahydro-3aH-[1,3]dioxolo[4,5-f]indolizin-4-one
CID 10375801
2,2-dimethyl-3a,4,5,6,7,8,9,9a-octahydrocycloocta[d][1,3]dioxole
CID 101128418
2,2,6-trimethyl-4,7a-dihydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-one
CID 59119757
2-[(3aS,5S,7aS)-7-bromo-2,2-dimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl]acetonitrile
CID 53465879
(3aR,5aS,6S,9R,9aS,9bS)-6-hydroxy-2,2,4,5a,9-pentamethyl-6,7,8,9,9a,9b-hexahydro-3aH-benzo[g][1,3]benzodioxole-5-carbaldehyde
CID 10040108
4-methylcyclohexene-1,2-dicarbaldehyde
CID 147376792
(2Z)-2-[(3aR,5S,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-3a,6a-dihydrofuro[2,3-d][1,3]dioxol-6-ylidene]acetaldehyde
CID 71531297

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde?
The IUPAC name of (3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde (CID 10398140) is (3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde.
What is the SMILES notation for (3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde?
The canonical SMILES for (3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde is CC1(C)O[C@@H]2C[C@H]3CCC(C=O)=C3[C@@H]2O1.
What is the InChIKey of (3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde?
The InChIKey is SQVMXRYFAWEWOZ-BCMRRPTOSA-N. The full InChI is InChI=1S/C12H16O3/c1-12(2)14-9-5-7-3-4-8(6-13)10(7)11(9)15-12/h6-7,9,11H,3-5H2,1-2H3/t7-,9-,11-/m1/s1.
What are the key properties of (3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde?
(3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde has a molecular weight of 208.26 g/mol, XLogP of 1.82, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR,7aR)-2,2-dimethyl-3a,5,6,6a,7,7a-hexahydropentaleno[1,2-d][1,3]dioxole-4-carbaldehyde is sourced from PubChem (CID 10398140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).