(4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane

C25H40O6 — CID 101424551

IUPAC(4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@@H](C)[C@H](CC[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H]1COC(C)(C)O1)OCOC
InChIInChI=1S/C25H40O6/c1-8-18(2)22(29-17-26-6)14-9-19(3)24(23-16-30-25(4,5)31-23)28-15-20-10-12-21(27-7)13-11-20/h8,10-13,18-19,22-24H,1,9,14-17H2,2-7H3/t18-,19-,22+,23+,24+/m1/s1
InChIKeyJUFCPEJFJRHZJP-PGEXYDAJSA-N
MW436.59 g/mol
LogP4.96
Rot. Bonds14

About (4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane

(4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane (PubChem CID 101424551) has the molecular formula C25H40O6 and a molecular weight of 436.59 g/mol. Its IUPAC name is (4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane.

Molecular Properties

Compound Name(4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane
PubChem CID101424551
Molecular FormulaC25H40O6
Molecular Weight436.59 g/mol
Exact Mass436.28
IUPAC Name(4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane
SMILESC=C[C@@H](C)[C@H](CC[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H]1COC(C)(C)O1)OCOC
InChIInChI=1S/C25H40O6/c1-8-18(2)22(29-17-26-6)14-9-19(3)24(23-16-30-25(4,5)31-23)28-15-20-10-12-21(27-7)13-11-20/h8,10-13,18-19,22-24H,1,9,14-17H2,2-7H3/t18-,19-,22+,23+,24+/m1/s1
InChIKeyJUFCPEJFJRHZJP-PGEXYDAJSA-N
XLogP4.96
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.59
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane with MolForge

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Related Compounds

(3S)-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-[(4-methoxyphenyl)methoxy]propan-1-ol
CID 11185547
(4S)-4-[(2R,3S)-1-[(4-methoxyphenyl)methoxy]-3-phenylmethoxypent-4-yn-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 11080102
(4S)-2,2-dimethyl-4-[(2R,3S)-3-methyl-2-phenylmethoxypent-4-enyl]-1,3-dioxolane
CID 10661190
(4R)-2,2-dimethyl-4-[(1S,2R)-2-[(2R)-oxiran-2-yl]-1,2-bis(phenylmethoxy)ethyl]-1,3-dioxolane
CID 102375766
(1R,2S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-1-phenylmethoxypent-4-en-2-ol
CID 134906102
4-(2-isothiocyanato-1-phenylmethoxybut-3-enyl)-2,2-dimethyl-1,3-dioxolane
CID 132577378
4-[1-(4-methoxyphenyl)butyl]-2,2-dimethyl-1,3-dioxolane
CID 173280424
methyl (2E,4E,6R,7S)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,4,6-trimethyl-7-phenylmethoxyhepta-2,4-dienoate
CID 11361240
(3S,4R,5S,6R)-7-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-5-[(4-methoxyphenyl)methoxy]-6-methyl-4-triethylsilyloxyhept-1-en-3-ol
CID 10672851
(2S,3R,4S)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4-tris(phenylmethoxy)butan-1-ol
CID 15385583
(2S,3S,4R)-4-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-(naphthalen-2-ylmethoxy)-2,3-bis(phenylmethoxy)butan-1-ol
CID 25193976
(2S)-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2-phenylmethoxyacetaldehyde
CID 10729339

Frequently Asked Questions

What is the IUPAC name of (4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane?
The IUPAC name of (4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane (CID 101424551) is (4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane.
What is the SMILES notation for (4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane?
The canonical SMILES for (4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane is C=C[C@@H](C)[C@H](CC[C@@H](C)[C@H](OCc1ccc(OC)cc1)[C@@H]1COC(C)(C)O1)OCOC.
What is the InChIKey of (4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane?
The InChIKey is JUFCPEJFJRHZJP-PGEXYDAJSA-N. The full InChI is InChI=1S/C25H40O6/c1-8-18(2)22(29-17-26-6)14-9-19(3)24(23-16-30-25(4,5)31-23)28-15-20-10-12-21(27-7)13-11-20/h8,10-13,18-19,22-24H,1,9,14-17H2,2-7H3/t18-,19-,22+,23+,24+/m1/s1.
What are the key properties of (4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane?
(4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane has a molecular weight of 436.59 g/mol, XLogP of 4.96, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[(1S,2R,5S,6R)-5-(methoxymethoxy)-1-[(4-methoxyphenyl)methoxy]-2,6-dimethyloct-7-enyl]-2,2-dimethyl-1,3-dioxolane is sourced from PubChem (CID 101424551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).