(9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione

C20H22O4 — CID 162676368

IUPAC(9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione
SMILESCC(C)C1=CC2=C[C@@H]3OC(=O)[C@]4(C)CCC=C(C2=C(O)C1=O)[C@]34C
InChIInChI=1S/C20H22O4/c1-10(2)12-8-11-9-14-20(4)13(15(11)17(22)16(12)21)6-5-7-19(20,3)18(23)24-14/h6,8-10,14,22H,5,7H2,1-4H3/t14-,19-,20+/m0/s1
InChIKeyQWOGTLBFOVFJQK-PNHOKKKMSA-N
MW326.39 g/mol
LogP3.56
Rot. Bonds1

About (9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione

(9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione (PubChem CID 162676368) has the molecular formula C20H22O4 and a molecular weight of 326.39 g/mol. Its IUPAC name is (9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione.

Molecular Properties

Compound Name(9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione
PubChem CID162676368
Molecular FormulaC20H22O4
Molecular Weight326.39 g/mol
Exact Mass326.15
IUPAC Name(9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione
SMILESCC(C)C1=CC2=C[C@@H]3OC(=O)[C@]4(C)CCC=C(C2=C(O)C1=O)[C@]34C
InChIInChI=1S/C20H22O4/c1-10(2)12-8-11-9-14-20(4)13(15(11)17(22)16(12)21)6-5-7-19(20,3)18(23)24-14/h6,8-10,14,22H,5,7H2,1-4H3/t14-,19-,20+/m0/s1
InChIKeyQWOGTLBFOVFJQK-PNHOKKKMSA-N
XLogP3.56
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione?
The IUPAC name of (9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione (CID 162676368) is (9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione.
What is the SMILES notation for (9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione?
The canonical SMILES for (9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione is CC(C)C1=CC2=C[C@@H]3OC(=O)[C@]4(C)CCC=C(C2=C(O)C1=O)[C@]34C.
What is the InChIKey of (9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione?
The InChIKey is QWOGTLBFOVFJQK-PNHOKKKMSA-N. The full InChI is InChI=1S/C20H22O4/c1-10(2)12-8-11-9-14-20(4)13(15(11)17(22)16(12)21)6-5-7-19(20,3)18(23)24-14/h6,8-10,14,22H,5,7H2,1-4H3/t14-,19-,20+/m0/s1.
What are the key properties of (9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione?
(9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione has a molecular weight of 326.39 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (9S,12R,16S)-3-hydroxy-12,16-dimethyl-5-propan-2-yl-10-oxatetracyclo[7.6.1.02,7.012,16]hexadeca-1(15),2,5,7-tetraene-4,11-dione is sourced from PubChem (CID 162676368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).