11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one

C17H18O6 — CID 162989017

IUPAC11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one
SMILESCOc1cc(O)c2c(c1O)C1OC3OC4CCC3C(C2=O)C41C
InChIInChI=1S/C17H18O6/c1-17-9-4-3-6-12(17)14(20)10-7(18)5-8(21-2)13(19)11(10)15(17)23-16(6)22-9/h5-6,9,12,15-16,18-19H,3-4H2,1-2H3
InChIKeyOTRFGWOUMRJFGT-UHFFFAOYSA-N
MW318.33 g/mol
LogP2.13
Rot. Bonds1

About 11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one

11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one (PubChem CID 162989017) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is 11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one.

Molecular Properties

Compound Name11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one
PubChem CID162989017
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one
SMILESCOc1cc(O)c2c(c1O)C1OC3OC4CCC3C(C2=O)C41C
InChIInChI=1S/C17H18O6/c1-17-9-4-3-6-12(17)14(20)10-7(18)5-8(21-2)13(19)11(10)15(17)23-16(6)22-9/h5-6,9,12,15-16,18-19H,3-4H2,1-2H3
InChIKeyOTRFGWOUMRJFGT-UHFFFAOYSA-N
XLogP2.13
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Analyze 11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one with MolForge

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Related Compounds

(3S,5R,8Z)-12,15-dihydroxy-13-methoxy-5,9-dimethyl-4-oxatricyclo[9.4.0.03,5]pentadeca-1(11),8,12,14-tetraen-2-one
CID 139041129
(3S,4aR,10aR)-3,6,9-trihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
CID 162623801
2,3,5,8-tetrahydroxy-6-methoxy-3-methyl-2,4-dihydro-1H-anthracene-9,10-dione
CID 153366545
3-ethoxy-6,9-dihydroxy-7-methoxy-3-methyl-1,4,4a,10a-tetrahydrobenzo[g]isochromene-5,10-dione
CID 14259785
(4R)-4-(3-chloro-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one;hydrochloride
CID 171188808
(2R,3S)-3,5,7-trihydroxy-2-(4-hydroxy-3,5-dimethoxyphenyl)-2,3-dihydrochromen-4-one
CID 101034223
4-[3-(4-hydroxy-3,5-dimethoxyphenyl)-3a,6a-dimethyl-1,3,4,6-tetrahydrofuro[3,4-c]furan-6-yl]-2,6-dimethoxyphenol
CID 162962638
1,4-dihydroxy-2-methoxy-6H-benzo[b][1]benzoxepin-5-one
CID 15512486
(4R)-4-(4-hydroxy-2,6-dimethoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171186447
(4R)-4-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)-5,5-dimethyl-1,3-oxazinan-2-one
CID 171187429
(2R,3R,4R)-2,3,4,8-tetrahydroxy-6-methoxy-3-methyl-5-[(6R,7R,8R)-4,6,7,8-tetrahydroxy-2-methoxy-7-methyl-9,10-dioxo-6,8-dihydro-5H-anthracen-1-yl]-2,4-dihydro-1H-anthracene-9,10-dione
CID 57332378
7-chloro-3,4-dihydroxy-6-methoxy-3H-2-benzofuran-1-one
CID 52937639

Frequently Asked Questions

What is the IUPAC name of 11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one?
The IUPAC name of 11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one (CID 162989017) is 11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one.
What is the SMILES notation for 11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one?
The canonical SMILES for 11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one is COc1cc(O)c2c(c1O)C1OC3OC4CCC3C(C2=O)C41C.
What is the InChIKey of 11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one?
The InChIKey is OTRFGWOUMRJFGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O6/c1-17-9-4-3-6-12(17)14(20)10-7(18)5-8(21-2)13(19)11(10)15(17)23-16(6)22-9/h5-6,9,12,15-16,18-19H,3-4H2,1-2H3.
What are the key properties of 11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one?
11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one has a molecular weight of 318.33 g/mol, XLogP of 2.13, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11,14-dihydroxy-12-methoxy-17-methyl-6,8-dioxapentacyclo[7.7.1.02,7.05,17.010,15]heptadeca-10(15),11,13-trien-16-one is sourced from PubChem (CID 162989017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).