[(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate

C20H32O4 — CID 10759326

IUPAC[(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate
SMILESC=C1CC/C=C(\COC(C)=O)CC[C@@H](C(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C20H32O4/c1-13(2)17-11-10-16(12-22-15(4)21)9-7-8-14(3)18-19(17)24-20(5,6)23-18/h9,13,17-19H,3,7-8,10-12H2,1-2,4-6H3/b16-9-/t17-,18+,19-/m0/s1
InChIKeyGIVOBBZWTCXFRH-OTLXLNQRSA-N
MW336.47 g/mol
LogP4.40
Rot. Bonds3

About [(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate

[(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate (PubChem CID 10759326) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is [(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate.

Molecular Properties

Compound Name[(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate
PubChem CID10759326
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name[(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate
SMILESC=C1CC/C=C(\COC(C)=O)CC[C@@H](C(C)C)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C20H32O4/c1-13(2)17-11-10-16(12-22-15(4)21)9-7-8-14(3)18-19(17)24-20(5,6)23-18/h9,13,17-19H,3,7-8,10-12H2,1-2,4-6H3/b16-9-/t17-,18+,19-/m0/s1
InChIKeyGIVOBBZWTCXFRH-OTLXLNQRSA-N
XLogP4.40
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate with MolForge

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Related Compounds

[(1R,2E,4S,5R,6R,10S)-4,6-diacetyloxy-3,11,11-trimethyl-7-methylidene-5-bicyclo[8.1.0]undec-2-enyl] acetate
CID 156012411
[(1S,2S,3R,4R,7R,8S,10E,14R)-14-acetyloxy-3-(2-acetyloxypropan-2-yl)-6,10,14-trimethyl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate
CID 14462938
calicophirin B
CID 23427154
[(4S,4aS,5Z,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742794
[(4S,4aS,5E,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 16742795
Crenulacetal C
CID 188650
Ophirin
CID 11317186
[(4S,4aS,5Z,7R,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 23412632
[(2S,4S,5R,7R,8S,10R,12S)-10,12-dimethoxy-5-methyl-8-[(2R)-6-methylhept-5-en-2-yl]-11-oxatricyclo[7.3.0.02,4]dodec-1(9)-en-7-yl] acetate
CID 101945264
[(1R,2R,3R,4S,7R,8R,10Z,14R)-14-acetyloxy-6,10,14-trimethyl-3-propan-2-yl-15-oxatricyclo[6.6.1.02,7]pentadeca-5,10-dien-4-yl] acetate
CID 102064353
[(1R,3R,3aE,6E,9S,10R,10aR)-1,3-dimethoxy-7-methyl-10-[(2S)-6-methylhept-5-en-2-yl]-3,5,8,9,10,10a-hexahydro-1H-cyclonona[c]furan-9-yl] acetate
CID 163071397
[(4S,4aS,7S,8S)-7-acetyloxy-4,4a,6-trimethyl-3,4,7,8,9,10-hexahydro-2H-benzo[8]annulen-8-yl] acetate
CID 163091280

Frequently Asked Questions

What is the IUPAC name of [(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate?
The IUPAC name of [(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate (CID 10759326) is [(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate.
What is the SMILES notation for [(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate?
The canonical SMILES for [(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate is C=C1CC/C=C(\COC(C)=O)CC[C@@H](C(C)C)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of [(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate?
The InChIKey is GIVOBBZWTCXFRH-OTLXLNQRSA-N. The full InChI is InChI=1S/C20H32O4/c1-13(2)17-11-10-16(12-22-15(4)21)9-7-8-14(3)18-19(17)24-20(5,6)23-18/h9,13,17-19H,3,7-8,10-12H2,1-2,4-6H3/b16-9-/t17-,18+,19-/m0/s1.
What are the key properties of [(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate?
[(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate has a molecular weight of 336.47 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aS,4S,7Z,11aR)-2,2-dimethyl-11-methylidene-4-propan-2-yl-4,5,6,9,10,11a-hexahydro-3aH-cyclodeca[d][1,3]dioxol-7-yl]methyl acetate is sourced from PubChem (CID 10759326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).