1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one

C22H32O8 — CID 91372816

IUPAC1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one
SMILESCOC1C(O)C(O)C2OC1(O)CCC(=O)OC(c1ccccc1)C(O)C(C)CC2C
InChIInChI=1S/C22H32O8/c1-12-11-13(2)19-17(25)18(26)21(28-3)22(27,30-19)10-9-15(23)29-20(16(12)24)14-7-5-4-6-8-14/h4-8,12-13,16-21,24-27H,9-11H2,1-3H3
InChIKeyNZWZEUXOJXVUKT-UHFFFAOYSA-N
MW424.49 g/mol
LogP0.91
Rot. Bonds2

About 1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one

1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one (PubChem CID 91372816) has the molecular formula C22H32O8 and a molecular weight of 424.49 g/mol. Its IUPAC name is 1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one.

Molecular Properties

Compound Name1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one
PubChem CID91372816
Molecular FormulaC22H32O8
Molecular Weight424.49 g/mol
Exact Mass424.21
IUPAC Name1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one
SMILESCOC1C(O)C(O)C2OC1(O)CCC(=O)OC(c1ccccc1)C(O)C(C)CC2C
InChIInChI=1S/C22H32O8/c1-12-11-13(2)19-17(25)18(26)21(28-3)22(27,30-19)10-9-15(23)29-20(16(12)24)14-7-5-4-6-8-14/h4-8,12-13,16-21,24-27H,9-11H2,1-3H3
InChIKeyNZWZEUXOJXVUKT-UHFFFAOYSA-N
XLogP0.91
TPSA125.68 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.49
LogP ≤ 50.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one with MolForge

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Launch Full Analysis

Related Compounds

Soraphen A
CID 5281897
(3,4,5-Triacetyloxy-6-phenyloxan-2-yl)methyl acetate
CID 3453887
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-phenyl-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 11274239
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-11-[4-[3-(2-ethoxyethoxy)propyl]phenyl]-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 16090914
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-17-oxo-11-[4-[(E)-tetradec-1-enyl]phenyl]-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 16090915
[(1S,3E,5S,9S,11S,15R,19R,21S,23E,24S)-1,15-dihydroxy-19-(hydroxymethyl)-23-(2-methoxy-2-oxoethylidene)-2,2-dimethyl-11-[4-[(E)-oct-1-enyl]phenyl]-17-oxo-6,12,18,25,26-pentaoxatricyclo[19.3.1.15,9]hexacos-3-en-24-yl] octanoate
CID 16090917
Methyl 2-O-Acetyl-3-O-(4-Methylbenzoyl)-Beta-D-Talopyranoside
CID 44561021
methyl 3-O-[3-(benzyloxy)-3-oxopropanoyl]-beta-D-galactopyranoside
CID 154573933
7-(2,2-Dimethyl-4-phenyl-1,3-dioxan-5-yl)heptenoic acid
CID 6439002
(1S,3R,4S,5R,6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,6,7-trihydroxy-3-hydroxymethyl-2,8-dioxa-bicyclo[3.2.1]octane-4,5-dicarboxylic acid
CID 44280370
(1S,3S,4S,5R,6R,7R)-1-((E)-(4R,5S)-4-Acetoxy-3,5-dimethyl-6-phenyl-hex-2-enyl)-6-((4R,6S)-4,6-dimethyl-octanoyloxy)-4,7-dihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44340056
(6R,7R)-1-((4S,5R)-4-Acetoxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,7-dihydroxy-6-(3-methyl-but-3-enoyloxy)-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44353023

Frequently Asked Questions

What is the IUPAC name of 1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one?
The IUPAC name of 1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one (CID 91372816) is 1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one.
What is the SMILES notation for 1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one?
The canonical SMILES for 1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one is COC1C(O)C(O)C2OC1(O)CCC(=O)OC(c1ccccc1)C(O)C(C)CC2C.
What is the InChIKey of 1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one?
The InChIKey is NZWZEUXOJXVUKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32O8/c1-12-11-13(2)19-17(25)18(26)21(28-3)22(27,30-19)10-9-15(23)29-20(16(12)24)14-7-5-4-6-8-14/h4-8,12-13,16-21,24-27H,9-11H2,1-3H3.
What are the key properties of 1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one?
1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one has a molecular weight of 424.49 g/mol, XLogP of 0.91, 2 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7,12,13-tetrahydroxy-14-methoxy-8,10-dimethyl-6-phenyl-5,15-dioxabicyclo[9.3.1]pentadecan-4-one is sourced from PubChem (CID 91372816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).