(1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one

C21H32O2 — CID 54580367

IUPAC(1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one
SMILESC=C(C)[C@@H]1CC(=O)/C(C)=C\CCC/C(C)=C/CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C21H32O2/c1-15(2)18-13-19(22)17(4)11-7-6-9-16(3)10-8-12-21(5)20(14-18)23-21/h10-11,18,20H,1,6-9,12-14H2,2-5H3/b16-10+,17-11-/t18-,20-,21+/m1/s1
InChIKeyOGOAAKPRFPKQQC-XUMGDAJGSA-N
MW316.49 g/mol
LogP5.54
Rot. Bonds1

About (1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one

(1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one (PubChem CID 54580367) has the molecular formula C21H32O2 and a molecular weight of 316.49 g/mol. Its IUPAC name is (1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one.

Molecular Properties

Compound Name(1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one
PubChem CID54580367
Molecular FormulaC21H32O2
Molecular Weight316.49 g/mol
Exact Mass316.24
IUPAC Name(1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one
SMILESC=C(C)[C@@H]1CC(=O)/C(C)=C\CCC/C(C)=C/CC[C@]2(C)O[C@@H]2C1
InChIInChI=1S/C21H32O2/c1-15(2)18-13-19(22)17(4)11-7-6-9-16(3)10-8-12-21(5)20(14-18)23-21/h10-11,18,20H,1,6-9,12-14H2,2-5H3/b16-10+,17-11-/t18-,20-,21+/m1/s1
InChIKeyOGOAAKPRFPKQQC-XUMGDAJGSA-N
XLogP5.54
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500316.49
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one?
The IUPAC name of (1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one (CID 54580367) is (1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one.
What is the SMILES notation for (1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one?
The canonical SMILES for (1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one is C=C(C)[C@@H]1CC(=O)/C(C)=C\CCC/C(C)=C/CC[C@]2(C)O[C@@H]2C1.
What is the InChIKey of (1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one?
The InChIKey is OGOAAKPRFPKQQC-XUMGDAJGSA-N. The full InChI is InChI=1S/C21H32O2/c1-15(2)18-13-19(22)17(4)11-7-6-9-16(3)10-8-12-21(5)20(14-18)23-21/h10-11,18,20H,1,6-9,12-14H2,2-5H3/b16-10+,17-11-/t18-,20-,21+/m1/s1.
What are the key properties of (1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one?
(1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one has a molecular weight of 316.49 g/mol, XLogP of 5.54, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S,6Z,11E,15S)-6,11,15-trimethyl-3-prop-1-en-2-yl-16-oxabicyclo[13.1.0]hexadeca-6,11-dien-5-one is sourced from PubChem (CID 54580367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).