(2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane

C37H46O5 — CID 101373124

IUPAC(2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane
SMILESCOc1ccc(CO[C@H]([C@H](C)COCc2ccccc2)[C@@H](C)/C=C(C)/C=C/[C@@H]2O[C@H](c3ccccc3)OC[C@H]2C)cc1
InChIInChI=1S/C37H46O5/c1-27(16-21-35-29(3)24-41-37(42-35)33-14-10-7-11-15-33)22-28(2)36(40-26-32-17-19-34(38-5)20-18-32)30(4)23-39-25-31-12-8-6-9-13-31/h6-22,28-30,35-37H,23-26H2,1-5H3/b21-16+,27-22+/t28-,29+,30+,35-,36-,37+/m0/s1
InChIKeyPCJCCWFCEJWXOB-VORNURQRSA-N
MW570.77 g/mol
LogP8.32
Rot. Bonds14

About (2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane

(2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane (PubChem CID 101373124) has the molecular formula C37H46O5 and a molecular weight of 570.77 g/mol. Its IUPAC name is (2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane.

Molecular Properties

Compound Name(2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane
PubChem CID101373124
Molecular FormulaC37H46O5
Molecular Weight570.77 g/mol
Exact Mass570.33
IUPAC Name(2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane
SMILESCOc1ccc(CO[C@H]([C@H](C)COCc2ccccc2)[C@@H](C)/C=C(C)/C=C/[C@@H]2O[C@H](c3ccccc3)OC[C@H]2C)cc1
InChIInChI=1S/C37H46O5/c1-27(16-21-35-29(3)24-41-37(42-35)33-14-10-7-11-15-33)22-28(2)36(40-26-32-17-19-34(38-5)20-18-32)30(4)23-39-25-31-12-8-6-9-13-31/h6-22,28-30,35-37H,23-26H2,1-5H3/b21-16+,27-22+/t28-,29+,30+,35-,36-,37+/m0/s1
InChIKeyPCJCCWFCEJWXOB-VORNURQRSA-N
XLogP8.32
TPSA46.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.77
LogP ≤ 58.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane with MolForge

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Related Compounds

(2S,3R,4S,5E,7E)-2,4,6-trimethyl-8-[(2R,4S,5R)-5-methyl-2-phenyl-1,3-dioxan-4-yl]-1-phenylmethoxyocta-5,7-dien-3-ol
CID 101373104
(4S,5R)-4-[2-[(4-methoxyphenyl)methoxy]ethyl]-2-phenyl-1,3-dioxan-5-ol
CID 11313942
(4S,5S)-4-[3-[(4-methoxyphenyl)methoxy]propyl]-2-phenyl-1,3-dioxan-5-ol
CID 11268344
[(4S,5S)-2-(4-methoxyphenyl)-5-(phenylmethoxymethyl)-1,3-dioxan-4-yl]methanol
CID 11221635
1-methoxy-4-[[(2R,3R,4R,5R)-4-[(4-methoxyphenyl)methoxy]-1,2,5,6-tetrakis(phenylmethoxy)hexan-3-yl]oxymethyl]benzene
CID 10985612
(2R)-2-[(1S)-2-[(4-methoxyphenyl)methoxy]-1-phenylmethoxyethyl]oxirane
CID 140633194
(4aR,6R,7R,8S,8aS)-6-[(2R)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 102034787
(2S,4aR,6R,7R,8S,8aS)-6-[[(2R,3S,4S,5R,6R)-6-[(2S)-2,3-bis[(4-methoxyphenyl)methoxy]propoxy]-3,4,5-tris(phenylmethoxy)oxan-2-yl]methoxy]-2-phenyl-7,8-bis(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 25198600
4-methyl-2-phenyl-1,3-dioxolane;phenylmethoxymethylbenzene
CID 175322944
(2R,3S,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 11738903
(2S,3R,4S)-2,4-dimethyl-3,5-bis(phenylmethoxy)pentanal
CID 12995469
(2S,3S,4R)-3-[(4-methoxyphenyl)methoxy]-5-phenylmethoxypentane-1,2,4-triol
CID 10690012

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane?
The IUPAC name of (2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane (CID 101373124) is (2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane.
What is the SMILES notation for (2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane?
The canonical SMILES for (2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane is COc1ccc(CO[C@H]([C@H](C)COCc2ccccc2)[C@@H](C)/C=C(C)/C=C/[C@@H]2O[C@H](c3ccccc3)OC[C@H]2C)cc1.
What is the InChIKey of (2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane?
The InChIKey is PCJCCWFCEJWXOB-VORNURQRSA-N. The full InChI is InChI=1S/C37H46O5/c1-27(16-21-35-29(3)24-41-37(42-35)33-14-10-7-11-15-33)22-28(2)36(40-26-32-17-19-34(38-5)20-18-32)30(4)23-39-25-31-12-8-6-9-13-31/h6-22,28-30,35-37H,23-26H2,1-5H3/b21-16+,27-22+/t28-,29+,30+,35-,36-,37+/m0/s1.
What are the key properties of (2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane?
(2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane has a molecular weight of 570.77 g/mol, XLogP of 8.32, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-4-[(1E,3E,5S,6S,7R)-6-[(4-methoxyphenyl)methoxy]-3,5,7-trimethyl-8-phenylmethoxyocta-1,3-dienyl]-5-methyl-2-phenyl-1,3-dioxane is sourced from PubChem (CID 101373124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).