(4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one

C21H28O3 — CID 70698057

IUPAC(4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
SMILESC=C(C)/C1=C/C=C(\C)[C@H](OC)CC=C(C)C[C@@H]2C=C(CC1)C(=O)O2
InChIInChI=1S/C21H28O3/c1-14(2)17-8-7-16(4)20(23-5)11-6-15(3)12-19-13-18(10-9-17)21(22)24-19/h6-8,13,19-20H,1,9-12H2,2-5H3/b15-6?,16-7+,17-8+/t19-,20-/m1/s1
InChIKeyNQLWXHKCOGCSFI-GIAQDSLKSA-N
MW328.45 g/mol
LogP4.82
Rot. Bonds2

About (4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one

(4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one (PubChem CID 70698057) has the molecular formula C21H28O3 and a molecular weight of 328.45 g/mol. Its IUPAC name is (4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one.

Molecular Properties

Compound Name(4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
PubChem CID70698057
Molecular FormulaC21H28O3
Molecular Weight328.45 g/mol
Exact Mass328.20
IUPAC Name(4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
SMILESC=C(C)/C1=C/C=C(\C)[C@H](OC)CC=C(C)C[C@@H]2C=C(CC1)C(=O)O2
InChIInChI=1S/C21H28O3/c1-14(2)17-8-7-16(4)20(23-5)11-6-15(3)12-19-13-18(10-9-17)21(22)24-19/h6-8,13,19-20H,1,9-12H2,2-5H3/b15-6?,16-7+,17-8+/t19-,20-/m1/s1
InChIKeyNQLWXHKCOGCSFI-GIAQDSLKSA-N
XLogP4.82
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one?
The IUPAC name of (4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one (CID 70698057) is (4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one.
What is the SMILES notation for (4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one?
The canonical SMILES for (4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one is C=C(C)/C1=C/C=C(\C)[C@H](OC)CC=C(C)C[C@@H]2C=C(CC1)C(=O)O2.
What is the InChIKey of (4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one?
The InChIKey is NQLWXHKCOGCSFI-GIAQDSLKSA-N. The full InChI is InChI=1S/C21H28O3/c1-14(2)17-8-7-16(4)20(23-5)11-6-15(3)12-19-13-18(10-9-17)21(22)24-19/h6-8,13,19-20H,1,9-12H2,2-5H3/b15-6?,16-7+,17-8+/t19-,20-/m1/s1.
What are the key properties of (4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one?
(4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one has a molecular weight of 328.45 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E,6E,8R,13R)-8-methoxy-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one is sourced from PubChem (CID 70698057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).