6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one

C20H26O3 — CID 75576629

IUPAC6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one
SMILESCC(C)C1=CC23CCC4C5(C)CCCC4(C2=CC1=O)C(OC5)O3
InChIInChI=1S/C20H26O3/c1-12(2)13-10-19-8-5-15-18(3)6-4-7-20(15,16(19)9-14(13)21)17(23-19)22-11-18/h9-10,12,15,17H,4-8,11H2,1-3H3
InChIKeyOUHYDBUWCBLVQF-UHFFFAOYSA-N
MW314.43 g/mol
LogP3.79
Rot. Bonds1

About 6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one

6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one (PubChem CID 75576629) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is 6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one.

Molecular Properties

Compound Name6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one
PubChem CID75576629
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one
SMILESCC(C)C1=CC23CCC4C5(C)CCCC4(C2=CC1=O)C(OC5)O3
InChIInChI=1S/C20H26O3/c1-12(2)13-10-19-8-5-15-18(3)6-4-7-20(15,16(19)9-14(13)21)17(23-19)22-11-18/h9-10,12,15,17H,4-8,11H2,1-3H3
InChIKeyOUHYDBUWCBLVQF-UHFFFAOYSA-N
XLogP3.79
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(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
(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
5-methyl-13-propan-2-yl-7,9-dioxapentacyclo[8.6.2.01,8.05,17.011,16]octadeca-11,13,15-trien-14-ol
CID 75576695
(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
10a-hydroperoxy-2-(1-hydroxypropan-2-yl)-4b,8,8-trimethyl-5,6,7,8a,9,10-hexahydrophenanthren-3-one
CID 162964661
4b,8,8-trimethyl-2-propan-2-yl-5,6,7,8a,9,10-hexahydrophenanthrene-3,4-dione
CID 73189945
(1R,2R,5R,6R,8S,11R,12R)-6-hydroxy-6,12-dimethyl-14-oxapentacyclo[10.3.3.15,8.01,11.02,8]nonadecan-15-one
CID 10358524
(2R,5R)-7-bromo-2-propan-2-yl-1-oxaspiro[4.5]deca-6,9-dien-8-one
CID 11254253
4a,5-dimethyl-1-(methylamino)-3-propan-2-yl-5,6,7,8-tetrahydronaphthalen-2-one
CID 91375894
(1R,10S,11S)-3,4-dihydroxy-11-methyl-5-propan-2-yl-13-oxatetracyclo[9.3.3.01,10.02,7]heptadeca-2,4,6-trien-14-one
CID 155535490

Frequently Asked Questions

What is the IUPAC name of 6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one?
The IUPAC name of 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) is 6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one.
What is the SMILES notation for 6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one?
The canonical SMILES for 6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one is CC(C)C1=CC23CCC4C5(C)CCCC4(C2=CC1=O)C(OC5)O3.
What is the InChIKey of 6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one?
The InChIKey is OUHYDBUWCBLVQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26O3/c1-12(2)13-10-19-8-5-15-18(3)6-4-7-20(15,16(19)9-14(13)21)17(23-19)22-11-18/h9-10,12,15,17H,4-8,11H2,1-3H3.
What are the key properties of 6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one?
6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one has a molecular weight of 314.43 g/mol, XLogP of 3.79, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-14-propan-2-yl-2,4-dioxapentacyclo[8.5.3.01,11.03,10.06,18]octadeca-11,14-dien-13-one is sourced from PubChem (CID 75576629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).