(4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one

C21H32O3 — CID 163193793

IUPAC(4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
SMILESCO[C@]1(C)/C=C/[C@H](C(C)C)CCC2=C[C@H](C/C(C)=C/CC1)OC2=O
InChIInChI=1S/C21H32O3/c1-15(2)17-8-9-18-14-19(24-20(18)22)13-16(3)7-6-11-21(4,23-5)12-10-17/h7,10,12,14-15,17,19H,6,8-9,11,13H2,1-5H3/b12-10+,16-7+/t17-,19+,21+/m1/s1
InChIKeyZRACFAVCRYEYFL-RAKHMZKGSA-N
MW332.48 g/mol
LogP4.98
Rot. Bonds2

About (4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one

(4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one (PubChem CID 163193793) has the molecular formula C21H32O3 and a molecular weight of 332.48 g/mol. Its IUPAC name is (4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one.

Molecular Properties

Compound Name(4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
PubChem CID163193793
Molecular FormulaC21H32O3
Molecular Weight332.48 g/mol
Exact Mass332.24
IUPAC Name(4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one
SMILESCO[C@]1(C)/C=C/[C@H](C(C)C)CCC2=C[C@H](C/C(C)=C/CC1)OC2=O
InChIInChI=1S/C21H32O3/c1-15(2)17-8-9-18-14-19(24-20(18)22)13-16(3)7-6-11-21(4,23-5)12-10-17/h7,10,12,14-15,17,19H,6,8-9,11,13H2,1-5H3/b12-10+,16-7+/t17-,19+,21+/m1/s1
InChIKeyZRACFAVCRYEYFL-RAKHMZKGSA-N
XLogP4.98
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.48
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one?
The IUPAC name of (4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one (CID 163193793) is (4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one.
What is the SMILES notation for (4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one?
The canonical SMILES for (4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one is CO[C@]1(C)/C=C/[C@H](C(C)C)CCC2=C[C@H](C/C(C)=C/CC1)OC2=O.
What is the InChIKey of (4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one?
The InChIKey is ZRACFAVCRYEYFL-RAKHMZKGSA-N. The full InChI is InChI=1S/C21H32O3/c1-15(2)17-8-9-18-14-19(24-20(18)22)13-16(3)7-6-11-21(4,23-5)12-10-17/h7,10,12,14-15,17,19H,6,8-9,11,13H2,1-5H3/b12-10+,16-7+/t17-,19+,21+/m1/s1.
What are the key properties of (4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one?
(4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one has a molecular weight of 332.48 g/mol, XLogP of 4.98, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5E,7S,10E,13S)-7-methoxy-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,10-trien-15-one is sourced from PubChem (CID 163193793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).