(1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione

C20H24O4 — CID 50908727

IUPAC(1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione
SMILESCC(C)C1=C[C@]23O[C@H]2[C@@H]2OC(=O)[C@@]4(CCCC(C)(C)[C@H]24)C3=CC1=O
InChIInChI=1S/C20H24O4/c1-10(2)11-9-20-13(8-12(11)21)19-7-5-6-18(3,4)15(19)14(16(20)24-20)23-17(19)22/h8-10,14-16H,5-7H2,1-4H3/t14-,15+,16+,19+,20-/m1/s1
InChIKeyCMURQFGSNXTIKZ-BROHORATSA-N
MW328.41 g/mol
LogP2.97
Rot. Bonds1

About (1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione

(1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione (PubChem CID 50908727) has the molecular formula C20H24O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is (1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione.

Molecular Properties

Compound Name(1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione
PubChem CID50908727
Molecular FormulaC20H24O4
Molecular Weight328.41 g/mol
Exact Mass328.17
IUPAC Name(1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione
SMILESCC(C)C1=C[C@]23O[C@H]2[C@@H]2OC(=O)[C@@]4(CCCC(C)(C)[C@H]24)C3=CC1=O
InChIInChI=1S/C20H24O4/c1-10(2)11-9-20-13(8-12(11)21)19-7-5-6-18(3,4)15(19)14(16(20)24-20)23-17(19)22/h8-10,14-16H,5-7H2,1-4H3/t14-,15+,16+,19+,20-/m1/s1
InChIKeyCMURQFGSNXTIKZ-BROHORATSA-N
XLogP2.97
TPSA55.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione with MolForge

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Related Compounds

(8R,9S,10S)-8-ethoxy-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[7.5.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 172653390
methyl (1R,9S,10S)-8-hydroxy-11,11-dimethyl-6,15-dioxo-5-propan-2-yl-7,16-dioxatetracyclo[7.5.2.01,10.03,8]hexadeca-2,4-diene-2-carboxylate
CID 16664761
(1R,4S,8R,10S,12S)-10-hydroxy-4,7,13,13-tetramethyl-18-oxapentacyclo[9.5.2.01,12.02,9.04,8]octadeca-2(9),6-diene-3,5,17-trione
CID 100916938
(1R,10S,12S)-3-hydroxy-10-methoxy-7,13,13-trimethyl-4-propan-2-yl-18-oxatetracyclo[9.5.2.01,12.02,9]octadeca-2(9),3,7-triene-5,6,17-trione
CID 163035308
(1S,2R,8S,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
CID 101130134
(1R,2S,8R,11S)-1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
CID 101130133
1,2,8-trihydroxy-12,12-dimethyl-6-propan-2-yltricyclo[9.4.0.03,8]pentadeca-3,6-dien-5-one
CID 85350149
6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one
CID 75576629
(2R,4S,10S,14S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 21148114
(1S,10S)-5-hydroxy-10,14-dimethyl-3,6,16-trioxapentacyclo[8.6.1.02,4.04,9.014,17]heptadec-8-ene-7,15-dione
CID 59954398
cyclohexa-3,5-diene-1,2-dione;(1R,8S,10S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 21140758
(1R,8S)-3,4-dihydroxy-11,11-dimethyl-5-propan-2-yl-16-oxatetracyclo[6.6.2.01,10.02,7]hexadeca-2,4,6-trien-15-one
CID 6324890

Frequently Asked Questions

What is the IUPAC name of (1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione?
The IUPAC name of (1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione (CID 50908727) is (1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione.
What is the SMILES notation for (1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione?
The canonical SMILES for (1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione is CC(C)C1=C[C@]23O[C@H]2[C@@H]2OC(=O)[C@@]4(CCCC(C)(C)[C@H]24)C3=CC1=O.
What is the InChIKey of (1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione?
The InChIKey is CMURQFGSNXTIKZ-BROHORATSA-N. The full InChI is InChI=1S/C20H24O4/c1-10(2)11-9-20-13(8-12(11)21)19-7-5-6-18(3,4)15(19)14(16(20)24-20)23-17(19)22/h8-10,14-16H,5-7H2,1-4H3/t14-,15+,16+,19+,20-/m1/s1.
What are the key properties of (1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione?
(1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione has a molecular weight of 328.41 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7R,9S,10R,11S)-12,12-dimethyl-5-propan-2-yl-8,17-dioxapentacyclo[8.5.2.01,11.02,7.07,9]heptadeca-2,5-diene-4,16-dione is sourced from PubChem (CID 50908727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).