(3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione

C20H24O4 — CID 56673601

IUPAC(3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione
SMILESCC(C)C1=CC2=CC=C3C(C)(C)COC(=O)[C@@]3(C)CC2=C(O)C1=O
InChIInChI=1S/C20H24O4/c1-11(2)13-8-12-6-7-15-19(3,4)10-24-18(23)20(15,5)9-14(12)17(22)16(13)21/h6-8,11,22H,9-10H2,1-5H3/t20-/m0/s1
InChIKeyRZVOPZIGXRIWOR-FQEVSTJZSA-N
MW328.41 g/mol
LogP3.81
Rot. Bonds1

About (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione

(3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione (PubChem CID 56673601) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione.

Molecular Properties

Compound Name(3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione
PubChem CID56673601
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione
SMILESCC(C)C1=CC2=CC=C3C(C)(C)COC(=O)[C@@]3(C)CC2=C(O)C1=O
InChIInChI=1S/C20H24O4/c1-11(2)13-8-12-6-7-15-19(3,4)10-24-18(23)20(15,5)9-14(12)17(22)16(13)21/h6-8,11,22H,9-10H2,1-5H3/t20-/m0/s1
InChIKeyRZVOPZIGXRIWOR-FQEVSTJZSA-N
XLogP3.81
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione?
The IUPAC name of (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione (CID 56673601) is (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione.
What is the SMILES notation for (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione?
The canonical SMILES for (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione is CC(C)C1=CC2=CC=C3C(C)(C)COC(=O)[C@@]3(C)CC2=C(O)C1=O.
What is the InChIKey of (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione?
The InChIKey is RZVOPZIGXRIWOR-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H24O4/c1-11(2)13-8-12-6-7-15-19(3,4)10-24-18(23)20(15,5)9-14(12)17(22)16(13)21/h6-8,11,22H,9-10H2,1-5H3/t20-/m0/s1.
What are the key properties of (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione?
(3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione has a molecular weight of 328.41 g/mol, XLogP of 3.81, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-15-hydroxy-3,7,7-trimethyl-13-propan-2-yl-5-oxatricyclo[9.4.0.03,8]pentadeca-1(15),8,10,12-tetraene-4,14-dione is sourced from PubChem (CID 56673601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).