1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one

C27H38O7 — CID 121317732

IUPAC1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one
SMILESCC(CCO)(Cc1ccc(OCCO)cc1)C(=O)C(C)(CCO)Cc1ccc(OCCO)cc1
InChIInChI=1S/C27H38O7/c1-26(11-13-28,19-21-3-7-23(8-4-21)33-17-15-30)25(32)27(2,12-14-29)20-22-5-9-24(10-6-22)34-18-16-31/h3-10,28-31H,11-20H2,1-2H3
InChIKeyTZPXFJVYHCQDJO-UHFFFAOYSA-N
MW474.59 g/mol
LogP2.56
Rot. Bonds16

About 1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one

1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one (PubChem CID 121317732) has the molecular formula C27H38O7 and a molecular weight of 474.59 g/mol. Its IUPAC name is 1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one.

Molecular Properties

Compound Name1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one
PubChem CID121317732
Molecular FormulaC27H38O7
Molecular Weight474.59 g/mol
Exact Mass474.26
IUPAC Name1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one
SMILESCC(CCO)(Cc1ccc(OCCO)cc1)C(=O)C(C)(CCO)Cc1ccc(OCCO)cc1
InChIInChI=1S/C27H38O7/c1-26(11-13-28,19-21-3-7-23(8-4-21)33-17-15-30)25(32)27(2,12-14-29)20-22-5-9-24(10-6-22)34-18-16-31/h3-10,28-31H,11-20H2,1-2H3
InChIKeyTZPXFJVYHCQDJO-UHFFFAOYSA-N
XLogP2.56
TPSA116.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-[4-(2-hydroxyethoxy)phenoxy]-2-(hydroxymethyl)-2-methylpentanoic acid
CID 59696091
2,6-dihydroxy-3,5-bis[4-(2-hydroxyethoxy)phenyl]-2,6-dimethylheptan-4-one
CID 54106076
CID 162335780
CID 162335780
5-hydroxy-1-[4-(2-hydroxyethoxy)phenyl]-2,2-dimethylpentan-1-one
CID 169026151
N-acetyl-2-[4-(2-hydroxyethoxy)phenyl]acetamide
CID 70225164
[4-(2-hydroxyethoxy)phenyl]-oxosulfanium
CID 175309194
2-[4-(2-hydroxyethoxy)phenyl]-2-methylpropan-1-ol
CID 117300551
3-[4-(2-hydroxyethoxy)phenyl]-2-methyl-2-morpholin-4-ylpropanal
CID 57043827
2-cyclopropyl-2-hydroxy-N-[[4-(2-hydroxyethoxy)phenyl]methyl]propanamide
CID 126804916
3-[4-[4-(2-ethyl-4-methoxy-2-methylbutyl)phenyl]phenoxy]propan-1-ol
CID 167175475
tert-butyl N-[4-[4-(2-hydroxyethoxy)phenyl]butyl]carbamate
CID 11500545
bis[[4-(2-hydroxyethoxy)phenyl]methyl]azanium
CID 102448547

Frequently Asked Questions

What is the IUPAC name of 1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one?
The IUPAC name of 1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one (CID 121317732) is 1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one.
What is the SMILES notation for 1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one?
The canonical SMILES for 1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one is CC(CCO)(Cc1ccc(OCCO)cc1)C(=O)C(C)(CCO)Cc1ccc(OCCO)cc1.
What is the InChIKey of 1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one?
The InChIKey is TZPXFJVYHCQDJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38O7/c1-26(11-13-28,19-21-3-7-23(8-4-21)33-17-15-30)25(32)27(2,12-14-29)20-22-5-9-24(10-6-22)34-18-16-31/h3-10,28-31H,11-20H2,1-2H3.
What are the key properties of 1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one?
1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one has a molecular weight of 474.59 g/mol, XLogP of 2.56, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,7-dihydroxy-3,5-bis[[4-(2-hydroxyethoxy)phenyl]methyl]-3,5-dimethylheptan-4-one is sourced from PubChem (CID 121317732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).