[(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate

C17H28O3 — CID 102057388

IUPAC[(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate
SMILESC=C(C)[C@@H]1CC[C@@]2(C1)[C@H](COC(C)=O)C[C@@H](O)C[C@H]2C
InChIInChI=1S/C17H28O3/c1-11(2)14-5-6-17(9-14)12(3)7-16(19)8-15(17)10-20-13(4)18/h12,14-16,19H,1,5-10H2,2-4H3/t12-,14-,15+,16+,17+/m1/s1
InChIKeyZUTYSLQURGFNCY-ZUOZUFPHSA-N
MW280.41 g/mol
LogP3.32
Rot. Bonds3

About [(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate

[(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate (PubChem CID 102057388) has the molecular formula C17H28O3 and a molecular weight of 280.41 g/mol. Its IUPAC name is [(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate.

Molecular Properties

Compound Name[(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate
PubChem CID102057388
Molecular FormulaC17H28O3
Molecular Weight280.41 g/mol
Exact Mass280.20
IUPAC Name[(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate
SMILESC=C(C)[C@@H]1CC[C@@]2(C1)[C@H](COC(C)=O)C[C@@H](O)C[C@H]2C
InChIInChI=1S/C17H28O3/c1-11(2)14-5-6-17(9-14)12(3)7-16(19)8-15(17)10-20-13(4)18/h12,14-16,19H,1,5-10H2,2-4H3/t12-,14-,15+,16+,17+/m1/s1
InChIKeyZUTYSLQURGFNCY-ZUOZUFPHSA-N
XLogP3.32
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(3R,5S,6R,8R,10R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-8-ol
CID 102057385
8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-10-carbaldehyde
CID 3504626
(3R,5S,6R,8S)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-one
CID 10036509
(3S,5R)-10-(hydroxymethyl)-6-methyl-3-prop-1-en-2-ylspiro[4.5]decane-7,8-diol
CID 129317216
(1-acetyloxy-2-ethyl-2-methyl-5-prop-1-en-2-ylcyclohexyl) acetate
CID 91573229
[(1R,2S,3S,6S)-2-ethenyl-3,6-dihydroxy-2,6-dimethylcyclohexyl]methyl acetate
CID 10911709
[3-(hydroxymethyl)-2,2,3-trimethylcyclopentyl]methyl acetate
CID 20578019
[(1R,8R)-5,5,11,11-tetramethyl-2-tetracyclo[6.2.1.01,6.06,10]undecanyl]methyl acetate
CID 166917665
[5-[(1R,4R,6R)-1,4-dihydroxy-2,2,6-trimethylcyclohexyl]-3-methylpent-2-en-4-ynyl] acetate
CID 54015373
(1S,4R,4aR,6R,8aS)-4,8a-dimethyl-6-prop-1-en-2-yl-1,2,3,4,5,6,7,8-octahydronaphthalene-1,4a-diol
CID 162963435
6-oxaspiro[2.5]octan-2-ylmethyl acetate
CID 131042123
2-[(1R,3S,4S)-4-ethenyl-4-methyl-3-prop-1-en-2-ylcyclohexyl]prop-2-enyl acetate
CID 118700299

Frequently Asked Questions

What is the IUPAC name of [(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate?
The IUPAC name of [(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate (CID 102057388) is [(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate.
What is the SMILES notation for [(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate?
The canonical SMILES for [(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate is C=C(C)[C@@H]1CC[C@@]2(C1)[C@H](COC(C)=O)C[C@@H](O)C[C@H]2C.
What is the InChIKey of [(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate?
The InChIKey is ZUTYSLQURGFNCY-ZUOZUFPHSA-N. The full InChI is InChI=1S/C17H28O3/c1-11(2)14-5-6-17(9-14)12(3)7-16(19)8-15(17)10-20-13(4)18/h12,14-16,19H,1,5-10H2,2-4H3/t12-,14-,15+,16+,17+/m1/s1.
What are the key properties of [(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate?
[(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate has a molecular weight of 280.41 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,6R,8S,10R)-8-hydroxy-6-methyl-3-prop-1-en-2-ylspiro[4.5]decan-10-yl]methyl acetate is sourced from PubChem (CID 102057388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).