(4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol

C34H50O7 — CID 102094772

IUPAC(4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol
SMILESC=CC[C@@H](O)[C@@H](C)[C@H](C)[C@H]1OC(C)(C)O[C@@H]([C@H](C)CCOCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C34H50O7/c1-9-10-30(35)24(3)25(4)32-33(39-22-27-13-17-29(37-8)18-14-27)31(40-34(5,6)41-32)23(2)19-20-38-21-26-11-15-28(36-7)16-12-26/h9,11-18,23-25,30-33,35H,1,10,19-22H2,2-8H3/t23-,24+,25+,30-,31+,32-,33+/m1/s1
InChIKeyAJTDPCHEMDCJDP-WIRLCFDISA-N
MW570.77 g/mol
LogP6.56
Rot. Bonds16

About (4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol

(4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol (PubChem CID 102094772) has the molecular formula C34H50O7 and a molecular weight of 570.77 g/mol. Its IUPAC name is (4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol.

Molecular Properties

Compound Name(4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol
PubChem CID102094772
Molecular FormulaC34H50O7
Molecular Weight570.77 g/mol
Exact Mass570.36
IUPAC Name(4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol
SMILESC=CC[C@@H](O)[C@@H](C)[C@H](C)[C@H]1OC(C)(C)O[C@@H]([C@H](C)CCOCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1
InChIInChI=1S/C34H50O7/c1-9-10-30(35)24(3)25(4)32-33(39-22-27-13-17-29(37-8)18-14-27)31(40-34(5,6)41-32)23(2)19-20-38-21-26-11-15-28(36-7)16-12-26/h9,11-18,23-25,30-33,35H,1,10,19-22H2,2-8H3/t23-,24+,25+,30-,31+,32-,33+/m1/s1
InChIKeyAJTDPCHEMDCJDP-WIRLCFDISA-N
XLogP6.56
TPSA75.61 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 56.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol with MolForge

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Related Compounds

(4S,5S,6R)-5-[(4-methoxyphenyl)methoxy]-4-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-6-[(2S,3S)-3-[(2S)-oxiran-2-yl]butan-2-yl]-1,3-dioxane
CID 10886064
(3S)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 46900175
(3aS,4S,5S,6S,7S,7aR)-5,6-bis[(4-methoxyphenyl)methoxy]-2,2-dimethyl-4,7-bis(prop-2-enoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole
CID 10602538
(1R,3S,7R,9R)-8-[(4-methoxyphenyl)methoxy]-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 11646597
(Z,2S)-5-[(4S,5S)-5-[1-[(4-methoxyphenyl)methoxy]but-3-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]pent-4-en-2-ol
CID 23624556
(3S,4S)-1,6-bis[(4-methoxyphenyl)methoxy]hexane-3,4-diol
CID 10894444
(2S)-2-[(4S,5S,6R)-6-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2,5-trimethyl-1,3-dioxan-4-yl]pentan-3-ol
CID 11315402
(1S,4R)-4-(methoxymethoxy)-1-[(4S,5S)-5-[(1S)-1-(methoxymethoxy)ethyl]-2,2-dimethyl-1,3-dioxolan-4-yl]-6-[(4-methoxyphenyl)methoxy]hex-2-yn-1-ol
CID 53349248
(4S,5S)-4-[(Z,2S,5S)-6-[(4-methoxyphenyl)methoxy]-5-methylhex-3-en-2-yl]-5-[(2S)-1-[(4-methoxyphenyl)methoxy]propan-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 10874918
(3aS,4S,5R,6S,7S,7aR)-5-[(4-methoxyphenyl)methoxy]-4,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 10553454
(3R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-6-methylnon-8-en-3-ol
CID 89257971
(3S,4S)-4-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]hex-5-en-3-ol
CID 11471994

Frequently Asked Questions

What is the IUPAC name of (4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol?
The IUPAC name of (4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol (CID 102094772) is (4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol.
What is the SMILES notation for (4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol?
The canonical SMILES for (4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol is C=CC[C@@H](O)[C@@H](C)[C@H](C)[C@H]1OC(C)(C)O[C@@H]([C@H](C)CCOCc2ccc(OC)cc2)[C@@H]1OCc1ccc(OC)cc1.
What is the InChIKey of (4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol?
The InChIKey is AJTDPCHEMDCJDP-WIRLCFDISA-N. The full InChI is InChI=1S/C34H50O7/c1-9-10-30(35)24(3)25(4)32-33(39-22-27-13-17-29(37-8)18-14-27)31(40-34(5,6)41-32)23(2)19-20-38-21-26-11-15-28(36-7)16-12-26/h9,11-18,23-25,30-33,35H,1,10,19-22H2,2-8H3/t23-,24+,25+,30-,31+,32-,33+/m1/s1.
What are the key properties of (4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol?
(4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol has a molecular weight of 570.77 g/mol, XLogP of 6.56, 16 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5S,6S)-6-[(4R,5S,6S)-5-[(4-methoxyphenyl)methoxy]-6-[(2R)-4-[(4-methoxyphenyl)methoxy]butan-2-yl]-2,2-dimethyl-1,3-dioxan-4-yl]-5-methylhept-1-en-4-ol is sourced from PubChem (CID 102094772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).