[(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate

C17H30O4 — CID 162820496

IUPAC[(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate
SMILESC=C1CCCC(CO)CC[C@H](C(C)(C)O)CC1OC(C)=O
InChIInChI=1S/C17H30O4/c1-12-6-5-7-14(11-18)8-9-15(17(3,4)20)10-16(12)21-13(2)19/h14-16,18,20H,1,5-11H2,2-4H3/t14?,15-,16?/m0/s1
InChIKeyUDIIUGFJZWJUKQ-PCKAHOCUSA-N
MW298.42 g/mol
LogP2.82
Rot. Bonds3

About [(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate

[(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate (PubChem CID 162820496) has the molecular formula C17H30O4 and a molecular weight of 298.42 g/mol. Its IUPAC name is [(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate.

Molecular Properties

Compound Name[(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate
PubChem CID162820496
Molecular FormulaC17H30O4
Molecular Weight298.42 g/mol
Exact Mass298.21
IUPAC Name[(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate
SMILESC=C1CCCC(CO)CC[C@H](C(C)(C)O)CC1OC(C)=O
InChIInChI=1S/C17H30O4/c1-12-6-5-7-14(11-18)8-9-15(17(3,4)20)10-16(12)21-13(2)19/h14-16,18,20H,1,5-11H2,2-4H3/t14?,15-,16?/m0/s1
InChIKeyUDIIUGFJZWJUKQ-PCKAHOCUSA-N
XLogP2.82
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.42
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Tanacetol B
CID 5458902
[(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-acetyloxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate
CID 162820367
[(4S)-6-hydroxy-4-(2-hydroxypropan-2-yl)-7-methylidenecyclodecyl]methyl acetate
CID 162820451
[(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
[(2E,6R,8S)-8-hydroxy-6-(1-hydroxy-1-methyl-ethyl)-3-methyl-9-methylene-cyclodec-2-en-1-yl] acetate
CID 176468548
Tanacetol
CID 5478028
[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
(2E)-8-Hydroxy-6-(2-hydroxypropan-2-yl)-3-methyl-9-methylidenecyclodec-2-en-1-yl acetate
CID 5884836
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

Frequently Asked Questions

What is the IUPAC name of [(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate?
The IUPAC name of [(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate (CID 162820496) is [(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate.
What is the SMILES notation for [(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate?
The canonical SMILES for [(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate is C=C1CCCC(CO)CC[C@H](C(C)(C)O)CC1OC(C)=O.
What is the InChIKey of [(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate?
The InChIKey is UDIIUGFJZWJUKQ-PCKAHOCUSA-N. The full InChI is InChI=1S/C17H30O4/c1-12-6-5-7-14(11-18)8-9-15(17(3,4)20)10-16(12)21-13(2)19/h14-16,18,20H,1,5-11H2,2-4H3/t14?,15-,16?/m0/s1.
What are the key properties of [(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate?
[(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate has a molecular weight of 298.42 g/mol, XLogP of 2.82, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(9S)-6-(hydroxymethyl)-9-(2-hydroxypropan-2-yl)-2-methylidenecyclodecyl] acetate is sourced from PubChem (CID 162820496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).