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

C20H26O2 — CID 162847981

IUPAC(13S)-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=CC=C(C)CCC=C(C)C[C@H]2C=C(CC1)C(=O)O2
InChIInChI=1S/C20H26O2/c1-14(2)17-9-8-15(3)6-5-7-16(4)12-19-13-18(11-10-17)20(21)22-19/h7-9,13,19H,1,5-6,10-12H2,2-4H3/t19-/m0/s1
InChIKeyKGUUUDYKWYRRMZ-IBGZPJMESA-N
MW298.43 g/mol
LogP5.20
Rot. Bonds1

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

(13S)-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 162847981) has the molecular formula C20H26O2 and a molecular weight of 298.43 g/mol. Its IUPAC name is (13S)-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(13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one
PubChem CID162847981
Molecular FormulaC20H26O2
Molecular Weight298.43 g/mol
Exact Mass298.19
IUPAC Name(13S)-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=CC=C(C)CCC=C(C)C[C@H]2C=C(CC1)C(=O)O2
InChIInChI=1S/C20H26O2/c1-14(2)17-9-8-15(3)6-5-7-16(4)12-19-13-18(11-10-17)20(21)22-19/h7-9,13,19H,1,5-6,10-12H2,2-4H3/t19-/m0/s1
InChIKeyKGUUUDYKWYRRMZ-IBGZPJMESA-N
XLogP5.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.43
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (13S)-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 (13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one (CID 162847981) is (13S)-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 (13S)-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 (13S)-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=CC=C(C)CCC=C(C)C[C@H]2C=C(CC1)C(=O)O2.
What is the InChIKey of (13S)-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 KGUUUDYKWYRRMZ-IBGZPJMESA-N. The full InChI is InChI=1S/C20H26O2/c1-14(2)17-9-8-15(3)6-5-7-16(4)12-19-13-18(11-10-17)20(21)22-19/h7-9,13,19H,1,5-6,10-12H2,2-4H3/t19-/m0/s1.
What are the key properties of (13S)-7,11-dimethyl-4-prop-1-en-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),4,6,10-tetraen-15-one?
(13S)-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 298.43 g/mol, XLogP of 5.20, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (13S)-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 162847981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).