(1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one

C17H26O3 — CID 11832758

IUPAC(1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one
SMILESCO[C@@]12CC[C@H]3C[C@@H]1C(C)(C)O[C@]2(CC=C(C)C)C3=O
InChIInChI=1S/C17H26O3/c1-11(2)6-8-17-14(18)12-7-9-16(17,19-5)13(10-12)15(3,4)20-17/h6,12-13H,7-10H2,1-5H3/t12-,13+,16-,17+/m0/s1
InChIKeyHHGGKNNHKPLHAS-UWWPHRKUSA-N
MW278.39 g/mol
LogP3.27
Rot. Bonds3

About (1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one

(1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one (PubChem CID 11832758) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is (1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one.

Molecular Properties

Compound Name(1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one
PubChem CID11832758
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Name(1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one
SMILESCO[C@@]12CC[C@H]3C[C@@H]1C(C)(C)O[C@]2(CC=C(C)C)C3=O
InChIInChI=1S/C17H26O3/c1-11(2)6-8-17-14(18)12-7-9-16(17,19-5)13(10-12)15(3,4)20-17/h6,12-13H,7-10H2,1-5H3/t12-,13+,16-,17+/m0/s1
InChIKeyHHGGKNNHKPLHAS-UWWPHRKUSA-N
XLogP3.27
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.27
H-Bond Donors ≤ 50
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,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one?
The IUPAC name of (1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one (CID 11832758) is (1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one.
What is the SMILES notation for (1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one?
The canonical SMILES for (1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one is CO[C@@]12CC[C@H]3C[C@@H]1C(C)(C)O[C@]2(CC=C(C)C)C3=O.
What is the InChIKey of (1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one?
The InChIKey is HHGGKNNHKPLHAS-UWWPHRKUSA-N. The full InChI is InChI=1S/C17H26O3/c1-11(2)6-8-17-14(18)12-7-9-16(17,19-5)13(10-12)15(3,4)20-17/h6,12-13H,7-10H2,1-5H3/t12-,13+,16-,17+/m0/s1.
What are the key properties of (1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one?
(1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one has a molecular weight of 278.39 g/mol, XLogP of 3.27, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one is sourced from PubChem (CID 11832758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).