[(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate

C17H26O3 — CID 122178657

IUPAC[(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate
SMILESC=C(C)[C@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]12CC=C(C)[C@@H](O)C2
InChIInChI=1S/C17H26O3/c1-10(2)16-15(20-13(5)18)8-12(4)17(16)7-6-11(3)14(19)9-17/h6,12,14-16,19H,1,7-9H2,2-5H3/t12-,14-,15+,16-,17-/m0/s1
InChIKeyWATWOEXGUMDWTP-RKOFLFEYSA-N
MW278.39 g/mol
LogP3.24
Rot. Bonds2

About [(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate

[(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate (PubChem CID 122178657) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is [(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate.

Molecular Properties

Compound Name[(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate
PubChem CID122178657
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name[(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate
SMILESC=C(C)[C@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]12CC=C(C)[C@@H](O)C2
InChIInChI=1S/C17H26O3/c1-10(2)16-15(20-13(5)18)8-12(4)17(16)7-6-11(3)14(19)9-17/h6,12,14-16,19H,1,7-9H2,2-5H3/t12-,14-,15+,16-,17-/m0/s1
InChIKeyWATWOEXGUMDWTP-RKOFLFEYSA-N
XLogP3.24
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate?
The IUPAC name of [(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate (CID 122178657) is [(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate.
What is the SMILES notation for [(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate?
The canonical SMILES for [(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate is C=C(C)[C@H]1[C@H](OC(C)=O)C[C@H](C)[C@@]12CC=C(C)[C@@H](O)C2.
What is the InChIKey of [(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate?
The InChIKey is WATWOEXGUMDWTP-RKOFLFEYSA-N. The full InChI is InChI=1S/C17H26O3/c1-10(2)16-15(20-13(5)18)8-12(4)17(16)7-6-11(3)14(19)9-17/h6,12,14-16,19H,1,7-9H2,2-5H3/t12-,14-,15+,16-,17-/m0/s1.
What are the key properties of [(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate?
[(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate has a molecular weight of 278.39 g/mol, XLogP of 3.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,3R,4R,5S,9S)-9-hydroxy-1,8-dimethyl-4-prop-1-en-2-ylspiro[4.5]dec-7-en-3-yl] acetate is sourced from PubChem (CID 122178657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).