(3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole

C14H22O2 — CID 101388554

IUPAC(3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole
SMILESC=C1CCC[C@]2(C)CC[C@H]3OC(C)(C)O[C@]132
InChIInChI=1S/C14H22O2/c1-10-6-5-8-13(4)9-7-11-14(10,13)16-12(2,3)15-11/h11H,1,5-9H2,2-4H3/t11-,13-,14-/m1/s1
InChIKeyVEAFFMIIBAWUME-MRVWCRGKSA-N
MW222.33 g/mol
LogP3.42
Rot. Bonds

About (3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole

(3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole (PubChem CID 101388554) has the molecular formula C14H22O2 and a molecular weight of 222.33 g/mol. Its IUPAC name is (3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole.

Molecular Properties

Compound Name(3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole
PubChem CID101388554
Molecular FormulaC14H22O2
Molecular Weight222.33 g/mol
Exact Mass222.16
IUPAC Name(3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole
SMILESC=C1CCC[C@]2(C)CC[C@H]3OC(C)(C)O[C@]132
InChIInChI=1S/C14H22O2/c1-10-6-5-8-13(4)9-7-11-14(10,13)16-12(2,3)15-11/h11H,1,5-9H2,2-4H3/t11-,13-,14-/m1/s1
InChIKeyVEAFFMIIBAWUME-MRVWCRGKSA-N
XLogP3.42
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole with MolForge

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Related Compounds

6,10-dimethyl-2-methylidene-11-oxatricyclo[7.2.1.01,6]dodecane
CID 162867130
2-(8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)propane-1,2-diol
CID 14315352
(3S,3aS,5aR,9aR,9bR)-9a-hydroxy-3,5a-dimethyl-9-methylidene-3,3a,4,5,6,7,8,9b-octahydrobenzo[g][1]benzofuran-2-one
CID 102078370
(2R,5S)-2,6,6-trimethyl-10-methylidene-1-oxaspiro[4.5]decane
CID 56843547
(1S,6R)-6-methyl-2,10-dimethylidene-12-oxatricyclo[7.3.1.01,6]tridecan-11-one
CID 162912447
(3S,4aS,8aR)-8a-methyl-5-methylidene-3-prop-1-en-2-yl-2,3,4,6,7,8-hexahydro-1H-naphthalen-4a-ol
CID 163013816
(1S,3R,5S,7R)-3,12,12-trimethyl-8-methylidene-4-oxatricyclo[5.5.0.03,5]dodecane
CID 102243857
2-(8a-hydroxy-4a-methyl-8-methylidene-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl)prop-2-enoic acid
CID 14705650
(1R,9R)-6,10,10-trimethyl-11-oxatricyclo[7.2.1.01,6]dodecan-2-one
CID 5320214
(7aS)-3,3a,7a-trimethyl-7-methylidene-1,2,3,4,5,6-hexahydroindene
CID 142040575
4-methylidenespiro[4.4]nonane
CID 565056
acetylene;1,1-dimethyl-2-methylidenecyclohexane
CID 91391286

Frequently Asked Questions

What is the IUPAC name of (3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole?
The IUPAC name of (3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole (CID 101388554) is (3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole.
What is the SMILES notation for (3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole?
The canonical SMILES for (3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole is C=C1CCC[C@]2(C)CC[C@H]3OC(C)(C)O[C@]132.
What is the InChIKey of (3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole?
The InChIKey is VEAFFMIIBAWUME-MRVWCRGKSA-N. The full InChI is InChI=1S/C14H22O2/c1-10-6-5-8-13(4)9-7-11-14(10,13)16-12(2,3)15-11/h11H,1,5-9H2,2-4H3/t11-,13-,14-/m1/s1.
What are the key properties of (3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole?
(3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole has a molecular weight of 222.33 g/mol, XLogP of 3.42, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,5aR,9aS)-2,2,5a-trimethyl-9-methylidene-3a,4,5,6,7,8-hexahydroindeno[1,7a-d][1,3]dioxole is sourced from PubChem (CID 101388554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).