(4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione

C20H24O3 — CID 70213768

IUPAC(4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione
SMILESC[C@@]12CC3OCC14CC[C@]1(C)C(=O)CC[C@H]1[C@@H]4C=CC2=CC3=O
InChIInChI=1S/C20H24O3/c1-18-7-8-20-11-23-16-10-19(20,2)12(9-15(16)21)3-4-14(20)13(18)5-6-17(18)22/h3-4,9,13-14,16H,5-8,10-11H2,1-2H3/t13-,14-,16?,18-,19-,20?/m0/s1
InChIKeyZCKIKWLXEWMKLM-WTCBCDIDSA-N
MW312.41 g/mol
LogP3.24
Rot. Bonds

About (4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione

(4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione (PubChem CID 70213768) has the molecular formula C20H24O3 and a molecular weight of 312.41 g/mol. Its IUPAC name is (4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione.

Molecular Properties

Compound Name(4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione
PubChem CID70213768
Molecular FormulaC20H24O3
Molecular Weight312.41 g/mol
Exact Mass312.17
IUPAC Name(4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione
SMILESC[C@@]12CC3OCC14CC[C@]1(C)C(=O)CC[C@H]1[C@@H]4C=CC2=CC3=O
InChIInChI=1S/C20H24O3/c1-18-7-8-20-11-23-16-10-19(20,2)12(9-15(16)21)3-4-14(20)13(18)5-6-17(18)22/h3-4,9,13-14,16H,5-8,10-11H2,1-2H3/t13-,14-,16?,18-,19-,20?/m0/s1
InChIKeyZCKIKWLXEWMKLM-WTCBCDIDSA-N
XLogP3.24
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione?
The IUPAC name of (4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione (CID 70213768) is (4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione.
What is the SMILES notation for (4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione?
The canonical SMILES for (4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione is C[C@@]12CC3OCC14CC[C@]1(C)C(=O)CC[C@H]1[C@@H]4C=CC2=CC3=O.
What is the InChIKey of (4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione?
The InChIKey is ZCKIKWLXEWMKLM-WTCBCDIDSA-N. The full InChI is InChI=1S/C20H24O3/c1-18-7-8-20-11-23-16-10-19(20,2)12(9-15(16)21)3-4-14(20)13(18)5-6-17(18)22/h3-4,9,13-14,16H,5-8,10-11H2,1-2H3/t13-,14-,16?,18-,19-,20?/m0/s1.
What are the key properties of (4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione?
(4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione has a molecular weight of 312.41 g/mol, XLogP of 3.24, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,8S,9S,17S)-4,17-dimethyl-19-oxapentacyclo[13.2.2.01,9.04,8.012,17]nonadeca-10,12-diene-5,14-dione is sourced from PubChem (CID 70213768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).