(1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione

C19H14O6 — CID 155931100

IUPAC(1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione
SMILESCO[C@]12O[C@H](C(=O)c3ccccc31)[C@@H]1OC(=O)c3ccccc3[C@@]12O
InChIInChI=1S/C19H14O6/c1-23-19-13-9-5-2-6-10(13)14(20)15(25-19)16-18(19,22)12-8-4-3-7-11(12)17(21)24-16/h2-9,15-16,22H,1H3/t15-,16+,18-,19+/m1/s1
InChIKeyNEJVTGKMXDKOHS-JFRXWTBNSA-N
MW338.32 g/mol
LogP1.51
Rot. Bonds1

About (1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione

(1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione (PubChem CID 155931100) has the molecular formula C19H14O6 and a molecular weight of 338.32 g/mol. Its IUPAC name is (1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione.

Molecular Properties

Compound Name(1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione
PubChem CID155931100
Molecular FormulaC19H14O6
Molecular Weight338.32 g/mol
Exact Mass338.08
IUPAC Name(1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione
SMILESCO[C@]12O[C@H](C(=O)c3ccccc31)[C@@H]1OC(=O)c3ccccc3[C@@]12O
InChIInChI=1S/C19H14O6/c1-23-19-13-9-5-2-6-10(13)14(20)15(25-19)16-18(19,22)12-8-4-3-7-11(12)17(21)24-16/h2-9,15-16,22H,1H3/t15-,16+,18-,19+/m1/s1
InChIKeyNEJVTGKMXDKOHS-JFRXWTBNSA-N
XLogP1.51
TPSA82.06 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,9R,10S,11R,12R)-1-methoxy-10,11,12-triphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
CID 11640841
(1R,9R,10S,12R)-1-methoxy-10,12-diphenyl-13-oxatetracyclo[7.3.1.02,7.010,12]trideca-2,4,6-trien-8-one
CID 11610338
(1R,9S,10R)-1-methoxy-10-propan-2-yl-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13479095
3-dimethoxyphosphoryl-3-hydroxy-2-methyl-2H-inden-1-one
CID 23264832
(1S,9S,10R,11S,14R)-11-ethoxy-1-methoxy-14-(4-methylphenyl)sulfinyl-12,15-dioxatetracyclo[7.5.1.02,7.010,14]pentadeca-2,4,6-triene-8,13-dione
CID 101415366
(4bR,9bR)-9b-hydroxy-4b,9-dimethoxyindeno[1,2-b][1]benzofuran-10-one
CID 11426497
(1S,2S,3R,3aR,8bS)-1,8b-dihydroxy-3-(4-methoxyphenyl)-1,2-diphenyl-3,3a-dihydro-2H-cyclopenta[a]inden-4-one
CID 93012418
(1S,9R,10R)-10-(2,6-dichlorophenyl)-1-methoxy-11,12-dioxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 13190793
3-methoxy-3-methyl-2-benzofuran-1-one
CID 15483639
(1S,9R,10S)-10-cyclohexyloxy-1-methoxy-12-oxatricyclo[7.2.1.02,7]dodeca-2,4,6-trien-8-one
CID 102275933
(2S)-2,3,3-trimethyl-2H-inden-1-one
CID 76958281
(1R,14R,15R,19S)-1-methoxy-17-oxapentacyclo[12.5.0.02,7.08,13.015,19]nonadeca-2,4,6,8,10,12-hexaene-16,18-dione
CID 98539226

Frequently Asked Questions

What is the IUPAC name of (1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione?
The IUPAC name of (1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione (CID 155931100) is (1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione.
What is the SMILES notation for (1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione?
The canonical SMILES for (1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione is CO[C@]12O[C@H](C(=O)c3ccccc31)[C@@H]1OC(=O)c3ccccc3[C@@]12O.
What is the InChIKey of (1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione?
The InChIKey is NEJVTGKMXDKOHS-JFRXWTBNSA-N. The full InChI is InChI=1S/C19H14O6/c1-23-19-13-9-5-2-6-10(13)14(20)15(25-19)16-18(19,22)12-8-4-3-7-11(12)17(21)24-16/h2-9,15-16,22H,1H3/t15-,16+,18-,19+/m1/s1.
What are the key properties of (1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione?
(1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione has a molecular weight of 338.32 g/mol, XLogP of 1.51, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,11S,12S)-2-hydroxy-1-methoxy-10,20-dioxapentacyclo[10.7.1.02,11.03,8.014,19]icosa-3,5,7,14,16,18-hexaene-9,13-dione is sourced from PubChem (CID 155931100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).