(3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one

C38H50O6 — CID 101246360

IUPAC(3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one
SMILESC=C(C)[C@H](OCc1ccccc1)[C@@](C)(OCc1ccccc1)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OCc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C38H50O6/c1-26(2)35(42-23-32-19-21-33(41-8)22-20-32)28(5)34(39)29(6)36(40)38(7,44-25-31-17-13-10-14-18-31)37(27(3)4)43-24-30-15-11-9-12-16-30/h9-22,26,28-29,34-35,37,39H,3,23-25H2,1-2,4-8H3/t28-,29-,34+,35-,37+,38+/m1/s1
InChIKeyVDTZETOECHXRJK-PDMNLNDWSA-N
MW602.81 g/mol
LogP7.58
Rot. Bonds18

About (3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one

(3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one (PubChem CID 101246360) has the molecular formula C38H50O6 and a molecular weight of 602.81 g/mol. Its IUPAC name is (3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one.

Molecular Properties

Compound Name(3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one
PubChem CID101246360
Molecular FormulaC38H50O6
Molecular Weight602.81 g/mol
Exact Mass602.36
IUPAC Name(3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one
SMILESC=C(C)[C@H](OCc1ccccc1)[C@@](C)(OCc1ccccc1)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OCc1ccc(OC)cc1)C(C)C
InChIInChI=1S/C38H50O6/c1-26(2)35(42-23-32-19-21-33(41-8)22-20-32)28(5)34(39)29(6)36(40)38(7,44-25-31-17-13-10-14-18-31)37(27(3)4)43-24-30-15-11-9-12-16-30/h9-22,26,28-29,34-35,37,39H,3,23-25H2,1-2,4-8H3/t28-,29-,34+,35-,37+,38+/m1/s1
InChIKeyVDTZETOECHXRJK-PDMNLNDWSA-N
XLogP7.58
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.81
LogP ≤ 57.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one with MolForge

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Related Compounds

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(4S,5R)-4-hydroxy-6-methyl-5-phenylmethoxyheptan-2-one
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ethyl (2R,3S,4S,5S,6S)-2,3-dihydroxy-5-[(4-methoxyphenyl)methoxy]-4,6-dimethyl-7-phenylmethoxyheptanoate
CID 10906647
(4R,6R,7R)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-7-phenylmethoxyoctan-2-one
CID 139249750
(2S,3S)-3-[(4-methoxyphenyl)methoxy]-2,4-dimethylpentanal
CID 11118487
(2R,3R,4R,5R,7R,8S,9R)-3-[tert-butyl(dimethyl)silyl]oxy-9-[(4-methoxyphenyl)methoxy]-2,4,8,10-tetramethyl-1-phenylmethoxyundecane-5,7-diol
CID 10865040
methyl (2R,3S,4R,5R,6S)-3-hydroxy-2,4,6-trimethyl-5,7-bis(phenylmethoxy)heptanoate
CID 12995255
(2R,3R,4R,5R)-4,5,6-trihydroxy-3-[(4-methoxyphenyl)methoxy]-2-phenylmethoxyhexanal
CID 174667133
(2S,3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylbutan-2-ol
CID 121462720
(3R)-3-[(4-methoxyphenyl)methoxy]-4-phenylmethoxybutan-2-one
CID 11255470
2-[(4-methoxyphenyl)methoxy]-3,5-bis(phenylmethoxy)hept-6-ene-1,4-diol
CID 72976602

Frequently Asked Questions

What is the IUPAC name of (3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one?
The IUPAC name of (3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one (CID 101246360) is (3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one.
What is the SMILES notation for (3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one?
The canonical SMILES for (3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one is C=C(C)[C@H](OCc1ccccc1)[C@@](C)(OCc1ccccc1)C(=O)[C@H](C)[C@@H](O)[C@@H](C)[C@H](OCc1ccc(OC)cc1)C(C)C.
What is the InChIKey of (3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one?
The InChIKey is VDTZETOECHXRJK-PDMNLNDWSA-N. The full InChI is InChI=1S/C38H50O6/c1-26(2)35(42-23-32-19-21-33(41-8)22-20-32)28(5)34(39)29(6)36(40)38(7,44-25-31-17-13-10-14-18-31)37(27(3)4)43-24-30-15-11-9-12-16-30/h9-22,26,28-29,34-35,37,39H,3,23-25H2,1-2,4-8H3/t28-,29-,34+,35-,37+,38+/m1/s1.
What are the key properties of (3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one?
(3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one has a molecular weight of 602.81 g/mol, XLogP of 7.58, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R,6R,7S,8R,9R)-7-hydroxy-9-[(4-methoxyphenyl)methoxy]-2,4,6,8,10-pentamethyl-3,4-bis(phenylmethoxy)undec-1-en-5-one is sourced from PubChem (CID 101246360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).