[(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate

C19H32O5 — CID 162820367

IUPAC[(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate
SMILESC=C1CCCC(COC(C)=O)CC[C@H](C(C)(C)O)CC1OC(C)=O
InChIInChI=1S/C19H32O5/c1-13-7-6-8-16(12-23-14(2)20)9-10-17(19(4,5)22)11-18(13)24-15(3)21/h16-18,22H,1,6-12H2,2-5H3/t16?,17-,18?/m0/s1
InChIKeyLVNLZLPJBZFVFM-ADKAHSJRSA-N
MW340.46 g/mol
LogP3.39
Rot. Bonds4

About [(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate

[(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate (PubChem CID 162820367) has the molecular formula C19H32O5 and a molecular weight of 340.46 g/mol. Its IUPAC name is [(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate.

Molecular Properties

Compound Name[(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate
PubChem CID162820367
Molecular FormulaC19H32O5
Molecular Weight340.46 g/mol
Exact Mass340.22
IUPAC Name[(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate
SMILESC=C1CCCC(COC(C)=O)CC[C@H](C(C)(C)O)CC1OC(C)=O
InChIInChI=1S/C19H32O5/c1-13-7-6-8-16(12-23-14(2)20)9-10-17(19(4,5)22)11-18(13)24-15(3)21/h16-18,22H,1,6-12H2,2-5H3/t16?,17-,18?/m0/s1
InChIKeyLVNLZLPJBZFVFM-ADKAHSJRSA-N
XLogP3.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.46
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(1R,3S,5S,7R)-3,7-dihydroxy-2,8-dimethylidene-5-prop-1-en-2-ylcyclodecyl] acetate
CID 100982314
[(1S,3R,7R,9S)-3,7-dihydroxy-2,6-dimethylidene-9-prop-1-en-2-ylcyclodecyl] acetate
CID 101701104
[(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate
CID 162820451
[(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate
CID 162820496
[(3S)-5-[(1R,2R,5R,7R,10R,11R)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
CID 163089373
[5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
CID 16744319
2-[(3aR,4S,5S,8aR)-4-hydroxy-3,8-dimethylidene-1,2,3a,4,5,6,7,8a-octahydroazulen-5-yl]prop-2-enyl acetate
CID 101293634
[(3R)-5-[(1S,2S,5S,7S,10S,11S)-10-hydroxy-2,5,10-trimethyl-6-oxatricyclo[9.1.0.05,7]dodecan-2-yl]-2-methylpent-1-en-3-yl] acetate
CID 163089372
[(1R,2S,3R,6R)-6-hydroxy-2-(2-hydroxypropan-2-yl)-3-(2-methylbut-2-enoyloxy)-5,9-dimethylidenecyclodecyl] 2-methylbut-2-enoate
CID 91328741
[(1S,4S,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate
CID 162972019
[(1S,4S,5Z,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate
CID 163191184
[(1S,4R,5E,7S)-4-hydroxy-4-methyl-10-methylidene-7-propan-2-ylcyclodec-5-en-1-yl] acetate
CID 21669859

Frequently Asked Questions

What is the IUPAC name of [(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate?
The IUPAC name of [(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate (CID 162820367) is [(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate.
What is the SMILES notation for [(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate?
The canonical SMILES for [(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate is C=C1CCCC(COC(C)=O)CC[C@H](C(C)(C)O)CC1OC(C)=O.
What is the InChIKey of [(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate?
The InChIKey is LVNLZLPJBZFVFM-ADKAHSJRSA-N. The full InChI is InChI=1S/C19H32O5/c1-13-7-6-8-16(12-23-14(2)20)9-10-17(19(4,5)22)11-18(13)24-15(3)21/h16-18,22H,1,6-12H2,2-5H3/t16?,17-,18?/m0/s1.
What are the key properties of [(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate?
[(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate has a molecular weight of 340.46 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(4S)-6-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate is sourced from PubChem (CID 162820367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).