(3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

C12H18O3 — CID 11622585

IUPAC(3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESC=C(C)[C@@H]1C(=O)CC[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O3/c1-7(2)10-8(13)5-6-9-11(10)15-12(3,4)14-9/h9-11H,1,5-6H2,2-4H3/t9-,10-,11-/m1/s1
InChIKeyRMNOKKIAUFLTHQ-GMTAPVOTSA-N
MW210.27 g/mol
LogP2.06
Rot. Bonds1

About (3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one

(3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (PubChem CID 11622585) has the molecular formula C12H18O3 and a molecular weight of 210.27 g/mol. Its IUPAC name is (3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.

Molecular Properties

Compound Name(3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
PubChem CID11622585
Molecular FormulaC12H18O3
Molecular Weight210.27 g/mol
Exact Mass210.13
IUPAC Name(3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one
SMILESC=C(C)[C@@H]1C(=O)CC[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C12H18O3/c1-7(2)10-8(13)5-6-9-11(10)15-12(3,4)14-9/h9-11H,1,5-6H2,2-4H3/t9-,10-,11-/m1/s1
InChIKeyRMNOKKIAUFLTHQ-GMTAPVOTSA-N
XLogP2.06
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.27
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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
(3aS,4S,5R,7aR)-2,2-dimethylspiro[4,6,7,7a-tetrahydro-3aH-1,3-benzodioxole-5,2'-oxirane]-4-ol
CID 11333120
4,6-dihydroxy-2,2-dimethyl-4,7,8,8a-tetrahydro-3aH-[1,3]dioxolo[4,5-d]azepin-5-one
CID 67342047
(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,4R,7R,7aR)-4-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran-6-one
CID 14466796
(3aS,4R,5S,7aR)-2,2-dimethyl-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-4,5-diol
CID 102460863
(3'aS,7'S,7'aS)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 11118797
(3'aS,4R,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 101246367
(3'aR,4S,7'S,7'aR)-2,2,2',2'-tetramethylspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]-7'-ol
CID 12719660
(2R,3R)-2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-methyloxan-4-one
CID 10608665
(6S,6aS)-6-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 90733947
(3aS,6R,6aR)-6-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxol-4-one
CID 7107167

Frequently Asked Questions

What is the IUPAC name of (3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The IUPAC name of (3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one (CID 11622585) is (3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one.
What is the SMILES notation for (3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The canonical SMILES for (3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is C=C(C)[C@@H]1C(=O)CC[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of (3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
The InChIKey is RMNOKKIAUFLTHQ-GMTAPVOTSA-N. The full InChI is InChI=1S/C12H18O3/c1-7(2)10-8(13)5-6-9-11(10)15-12(3,4)14-9/h9-11H,1,5-6H2,2-4H3/t9-,10-,11-/m1/s1.
What are the key properties of (3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one?
(3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one has a molecular weight of 210.27 g/mol, XLogP of 2.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,7aR)-2,2-dimethyl-4-prop-1-en-2-yl-4,6,7,7a-tetrahydro-3aH-1,3-benzodioxol-5-one is sourced from PubChem (CID 11622585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).