(2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid

C30H40O7 — CID 14329730

IUPAC(2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCCCc1c(OCCCCCOc2c(C)c(C)c3c(c2C)CC[C@@](C)(C(=O)O)O3)ccc(C(C)=O)c1O
InChIInChI=1S/C30H40O7/c1-7-11-24-25(13-12-23(21(5)31)26(24)32)35-16-9-8-10-17-36-27-18(2)19(3)28-22(20(27)4)14-15-30(6,37-28)29(33)34/h12-13,32H,7-11,14-17H2,1-6H3,(H,33,34)/t30-/m0/s1
InChIKeyNWHKTKOWRVDDIP-PMERELPUSA-N
MW512.64 g/mol
LogP6.27
Rot. Bonds12

About (2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid

(2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid (PubChem CID 14329730) has the molecular formula C30H40O7 and a molecular weight of 512.64 g/mol. Its IUPAC name is (2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
PubChem CID14329730
Molecular FormulaC30H40O7
Molecular Weight512.64 g/mol
Exact Mass512.28
IUPAC Name(2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid
SMILESCCCc1c(OCCCCCOc2c(C)c(C)c3c(c2C)CC[C@@](C)(C(=O)O)O3)ccc(C(C)=O)c1O
InChIInChI=1S/C30H40O7/c1-7-11-24-25(13-12-23(21(5)31)26(24)32)35-16-9-8-10-17-36-27-18(2)19(3)28-22(20(27)4)14-15-30(6,37-28)29(33)34/h12-13,32H,7-11,14-17H2,1-6H3,(H,33,34)/t30-/m0/s1
InChIKeyNWHKTKOWRVDDIP-PMERELPUSA-N
XLogP6.27
TPSA102.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.64
LogP ≤ 56.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-[6-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl]acetate
CID 54458671
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310
(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019320
1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 19777422
(2R)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid
CID 14329741
1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-[6-hydroxy-2-(6-hydroxy-2,5,7,8-tetramethyl-3,4-dihydrochromen-2-yl)-7-propyl-1-benzofuran-5-yl]ethanone
CID 15171884
sodium;(2S)-6-acetyl-7-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-3,4-dihydro-2H-chromene-2-carboxylic acid;hydride
CID 173014703
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
CID 94036703

Frequently Asked Questions

What is the IUPAC name of (2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The IUPAC name of (2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid (CID 14329730) is (2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid.
What is the SMILES notation for (2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The canonical SMILES for (2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid is CCCc1c(OCCCCCOc2c(C)c(C)c3c(c2C)CC[C@@](C)(C(=O)O)O3)ccc(C(C)=O)c1O.
What is the InChIKey of (2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
The InChIKey is NWHKTKOWRVDDIP-PMERELPUSA-N. The full InChI is InChI=1S/C30H40O7/c1-7-11-24-25(13-12-23(21(5)31)26(24)32)35-16-9-8-10-17-36-27-18(2)19(3)28-22(20(27)4)14-15-30(6,37-28)29(33)34/h12-13,32H,7-11,14-17H2,1-6H3,(H,33,34)/t30-/m0/s1.
What are the key properties of (2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid?
(2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid has a molecular weight of 512.64 g/mol, XLogP of 6.27, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-6-[5-(4-acetyl-3-hydroxy-2-propylphenoxy)pentoxy]-2,5,7,8-tetramethyl-3,4-dihydrochromene-2-carboxylic acid is sourced from PubChem (CID 14329730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).