(1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one

C20H28O4 — CID 162416973

IUPAC(1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one
SMILESCC(C)C1=C[C@]23CC[C@@H]4C(C)(C)C[C@@H](O)C[C@@]4(CO2)C3=C(O)C1=O
InChIInChI=1S/C20H28O4/c1-11(2)13-9-20-6-5-14-18(3,4)7-12(21)8-19(14,10-24-20)17(20)16(23)15(13)22/h9,11-12,14,21,23H,5-8,10H2,1-4H3/t12-,14-,19+,20+/m1/s1
InChIKeyCPRUNGZHPSEUQK-ZALBTGBISA-N
MW332.44 g/mol
LogP3.31
Rot. Bonds1

About (1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one

(1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one (PubChem CID 162416973) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is (1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one.

Molecular Properties

Compound Name(1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one
PubChem CID162416973
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name(1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one
SMILESCC(C)C1=C[C@]23CC[C@@H]4C(C)(C)C[C@@H](O)C[C@@]4(CO2)C3=C(O)C1=O
InChIInChI=1S/C20H28O4/c1-11(2)13-9-20-6-5-14-18(3,4)7-12(21)8-19(14,10-24-20)17(20)16(23)15(13)22/h9,11-12,14,21,23H,5-8,10H2,1-4H3/t12-,14-,19+,20+/m1/s1
InChIKeyCPRUNGZHPSEUQK-ZALBTGBISA-N
XLogP3.31
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one?
The IUPAC name of (1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one (CID 162416973) is (1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one.
What is the SMILES notation for (1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one?
The canonical SMILES for (1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one is CC(C)C1=C[C@]23CC[C@@H]4C(C)(C)C[C@@H](O)C[C@@]4(CO2)C3=C(O)C1=O.
What is the InChIKey of (1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one?
The InChIKey is CPRUNGZHPSEUQK-ZALBTGBISA-N. The full InChI is InChI=1S/C20H28O4/c1-11(2)13-9-20-6-5-14-18(3,4)7-12(21)8-19(14,10-24-20)17(20)16(23)15(13)22/h9,11-12,14,21,23H,5-8,10H2,1-4H3/t12-,14-,19+,20+/m1/s1.
What are the key properties of (1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one?
(1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one has a molecular weight of 332.44 g/mol, XLogP of 3.31, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7R,9S)-7,11-dihydroxy-5,5-dimethyl-13-propan-2-yl-15-oxatetracyclo[7.5.2.01,10.04,9]hexadeca-10,13-dien-12-one is sourced from PubChem (CID 162416973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).