(1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one

C18H18O4 — CID 164680730

IUPAC(1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one
SMILESCc1ccc2c3c1C1OC4C(C)[C@@]5(CC2)C(=O)O[C@@H]4[C@@H]1[C@@]35O
InChIInChI=1S/C18H18O4/c1-7-3-4-9-5-6-17-8(2)13-15(22-16(17)19)12-14(21-13)10(7)11(9)18(12,17)20/h3-4,8,12-15,20H,5-6H2,1-2H3/t8?,12-,13?,14?,15-,17+,18+/m1/s1
InChIKeyFDCXGNYTVAIQEA-FWOYMERRSA-N
MW298.34 g/mol
LogP1.76
Rot. Bonds

About (1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one

(1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one (PubChem CID 164680730) has the molecular formula C18H18O4 and a molecular weight of 298.34 g/mol. Its IUPAC name is (1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one.

Molecular Properties

Compound Name(1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one
PubChem CID164680730
Molecular FormulaC18H18O4
Molecular Weight298.34 g/mol
Exact Mass298.12
IUPAC Name(1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one
SMILESCc1ccc2c3c1C1OC4C(C)[C@@]5(CC2)C(=O)O[C@@H]4[C@@H]1[C@@]35O
InChIInChI=1S/C18H18O4/c1-7-3-4-9-5-6-17-8(2)13-15(22-16(17)19)12-14(21-13)10(7)11(9)18(12,17)20/h3-4,8,12-15,20H,5-6H2,1-2H3/t8?,12-,13?,14?,15-,17+,18+/m1/s1
InChIKeyFDCXGNYTVAIQEA-FWOYMERRSA-N
XLogP1.76
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one with MolForge

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Related Compounds

(1R,11R,12R,13R,15R,16R,19S)-11-hydroxy-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione
CID 139048442
(1S,11S,12R,16R)-8,19-dimethyl-14,17-dioxahexacyclo[13.3.1.01,11.04,10.09,13.012,16]nonadeca-4,7,9-triene-6,18-dione
CID 164680217
(1R,12S,13R,16R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
CID 10710239
(1R,11S,12R,13S,16R)-11-hydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
CID 162982080
(3S)-8-hydroxy-3,7-dimethyl-3,4-dihydroisochromen-1-one
CID 118203978
(1S,11S,12R,13S,18R)-17,18-dihydroxy-8,16-dimethyl-14-oxapentacyclo[11.2.2.19,12.01,11.04,10]octadeca-4,7,9-triene-6,15-dione
CID 155531470
(1R,10R,11R,12S,15S)-10-hydroxy-7,15-dimethyl-13-oxapentacyclo[10.2.2.18,11.01,10.04,9]heptadeca-4(9),5,7-triene-3,14-dione
CID 164680435
(4S,4aR,7aS,12bR)-4a-hydroxy-9-methyl-1,2,3,4,5,6,7a,13-octahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111564
3,4-dimethyl-5-(oxiran-2-yl)-3H-2-benzofuran-1-one
CID 134524104
(1R,10R,11R,14S)-11,14-dimethyl-16-oxatetracyclo[8.4.3.01,10.02,7]heptadeca-2,4,6,12-tetraene-15,17-dione
CID 125035077
(4S,4aR,7aS,12bR)-4a-hydroxy-3,9-dimethyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-one
CID 58111518
3a,6-dimethyl-2,3,4,5-tetrahydro-1H-acenaphthylene
CID 177102559

Frequently Asked Questions

What is the IUPAC name of (1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one?
The IUPAC name of (1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one (CID 164680730) is (1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one.
What is the SMILES notation for (1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one?
The canonical SMILES for (1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one is Cc1ccc2c3c1C1OC4C(C)[C@@]5(CC2)C(=O)O[C@@H]4[C@@H]1[C@@]35O.
What is the InChIKey of (1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one?
The InChIKey is FDCXGNYTVAIQEA-FWOYMERRSA-N. The full InChI is InChI=1S/C18H18O4/c1-7-3-4-9-5-6-17-8(2)13-15(22-16(17)19)12-14(21-13)10(7)11(9)18(12,17)20/h3-4,8,12-15,20H,5-6H2,1-2H3/t8?,12-,13?,14?,15-,17+,18+/m1/s1.
What are the key properties of (1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one?
(1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one has a molecular weight of 298.34 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,10R,11R,15R)-10-hydroxy-7,18-dimethyl-13,16-dioxahexacyclo[12.3.1.01,10.04,9.08,12.011,15]octadeca-4(9),5,7-trien-17-one is sourced from PubChem (CID 164680730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).