(1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol

C35H42O4 — CID 56640235

IUPAC(1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol
SMILESC=CCc1c(OCc2ccc(OC)cc2)cccc1[C@@H](O)C#CCC[C@H](CCCCC)OCc1ccccc1
InChIInChI=1S/C35H42O4/c1-4-6-8-17-31(38-26-28-15-9-7-10-16-28)18-11-12-20-34(36)32-19-13-21-35(33(32)14-5-2)39-27-29-22-24-30(37-3)25-23-29/h5,7,9-10,13,15-16,19,21-25,31,34,36H,2,4,6,8,11,14,17-18,26-27H2,1,3H3/t31-,34-/m0/s1
InChIKeyDNSYIZWNMOUMBI-VBTAUBHQSA-N
MW526.72 g/mol
LogP7.99
Rot. Bonds16

About (1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol

(1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol (PubChem CID 56640235) has the molecular formula C35H42O4 and a molecular weight of 526.72 g/mol. Its IUPAC name is (1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol.

Molecular Properties

Compound Name(1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol
PubChem CID56640235
Molecular FormulaC35H42O4
Molecular Weight526.72 g/mol
Exact Mass526.31
IUPAC Name(1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol
SMILESC=CCc1c(OCc2ccc(OC)cc2)cccc1[C@@H](O)C#CCC[C@H](CCCCC)OCc1ccccc1
InChIInChI=1S/C35H42O4/c1-4-6-8-17-31(38-26-28-15-9-7-10-16-28)18-11-12-20-34(36)32-19-13-21-35(33(32)14-5-2)39-27-29-22-24-30(37-3)25-23-29/h5,7,9-10,13,15-16,19,21-25,31,34,36H,2,4,6,8,11,14,17-18,26-27H2,1,3H3/t31-,34-/m0/s1
InChIKeyDNSYIZWNMOUMBI-VBTAUBHQSA-N
XLogP7.99
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.72
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-(oxan-2-yloxy)-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-2-yn-1-ol
CID 11156084
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)hept-2-yne-1,6-diol
CID 137451301
6-methyl-1-(3-methyl-2-prop-2-enylphenyl)undec-2-yn-1-ol
CID 20743127
(6S)-1-(3,6-dimethyl-2-prop-2-enylbenzene-4-id-1-yl)-6-methoxyundec-2-yn-1-ol;yttrium
CID 147024301
(6S)-1-(3-methoxy-2-prop-2-enylphenyl)undec-2-yn-6-ol
CID 142989068
4-phenylmethoxynonadecan-1-ol
CID 15735676
1-[2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 43504002
(1S)-1-[2-[(4-methoxyphenyl)methoxy]phenyl]ethanol
CID 78931365
6-hydroxy-1-(3-phenylmethoxy-2-prop-2-enylphenyl)undec-10-en-2-yn-1-one
CID 123260381
4-methoxy-2-phenylmethoxy-1-prop-2-enylbenzene
CID 68966556
(5S)-5-[(4-methoxyphenyl)methoxy]-7-(3-methoxy-4-phenylmethoxyphenyl)hept-1-en-3-one
CID 56958789
barium(2+);bis(3-hydroxy-10-phenylmethoxyoctadecanoate)
CID 101300282

Frequently Asked Questions

What is the IUPAC name of (1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol?
The IUPAC name of (1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol (CID 56640235) is (1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol.
What is the SMILES notation for (1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol?
The canonical SMILES for (1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol is C=CCc1c(OCc2ccc(OC)cc2)cccc1[C@@H](O)C#CCC[C@H](CCCCC)OCc1ccccc1.
What is the InChIKey of (1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol?
The InChIKey is DNSYIZWNMOUMBI-VBTAUBHQSA-N. The full InChI is InChI=1S/C35H42O4/c1-4-6-8-17-31(38-26-28-15-9-7-10-16-28)18-11-12-20-34(36)32-19-13-21-35(33(32)14-5-2)39-27-29-22-24-30(37-3)25-23-29/h5,7,9-10,13,15-16,19,21-25,31,34,36H,2,4,6,8,11,14,17-18,26-27H2,1,3H3/t31-,34-/m0/s1.
What are the key properties of (1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol?
(1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol has a molecular weight of 526.72 g/mol, XLogP of 7.99, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6S)-1-[3-[(4-methoxyphenyl)methoxy]-2-prop-2-enylphenyl]-6-phenylmethoxyundec-2-yn-1-ol is sourced from PubChem (CID 56640235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).