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

C20H28O2 — CID 162869670

IUPAC(4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
SMILESCC1=CCC=C(C)C[C@H]2C=C(CC[C@@H](C(C)C)C=C1)C(=O)O2
InChIInChI=1S/C20H28O2/c1-14(2)17-9-8-15(3)6-5-7-16(4)12-19-13-18(11-10-17)20(21)22-19/h6-9,13-14,17,19H,5,10-12H2,1-4H3/t17-,19-/m0/s1
InChIKeyGFSIRKGSRCAQRP-HKUYNNGSSA-N
MW300.44 g/mol
LogP5.13
Rot. Bonds1

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

(4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one (PubChem CID 162869670) has the molecular formula C20H28O2 and a molecular weight of 300.44 g/mol. Its IUPAC name is (4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one.

Molecular Properties

Compound Name(4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
PubChem CID162869670
Molecular FormulaC20H28O2
Molecular Weight300.44 g/mol
Exact Mass300.21
IUPAC Name(4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one
SMILESCC1=CCC=C(C)C[C@H]2C=C(CC[C@@H](C(C)C)C=C1)C(=O)O2
InChIInChI=1S/C20H28O2/c1-14(2)17-9-8-15(3)6-5-7-16(4)12-19-13-18(11-10-17)20(21)22-19/h6-9,13-14,17,19H,5,10-12H2,1-4H3/t17-,19-/m0/s1
InChIKeyGFSIRKGSRCAQRP-HKUYNNGSSA-N
XLogP5.13
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.44
LogP ≤ 55.13
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 (4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one?
The IUPAC name of (4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one (CID 162869670) is (4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one.
What is the SMILES notation for (4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one?
The canonical SMILES for (4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one is CC1=CCC=C(C)C[C@H]2C=C(CC[C@@H](C(C)C)C=C1)C(=O)O2.
What is the InChIKey of (4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one?
The InChIKey is GFSIRKGSRCAQRP-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H28O2/c1-14(2)17-9-8-15(3)6-5-7-16(4)12-19-13-18(11-10-17)20(21)22-19/h6-9,13-14,17,19H,5,10-12H2,1-4H3/t17-,19-/m0/s1.
What are the key properties of (4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one?
(4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one has a molecular weight of 300.44 g/mol, XLogP of 5.13, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,13S)-7,11-dimethyl-4-propan-2-yl-14-oxabicyclo[11.2.1]hexadeca-1(16),5,7,10-tetraen-15-one is sourced from PubChem (CID 162869670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).