[(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

C31H46O8 — CID 102351377

IUPAC[(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC#CC[C@@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](OCOC)[C@@H]1CC[C@H](CC/C=C/[C@H]2OC(C)(C)O[C@@H]2CO)O1
InChIInChI=1S/C31H46O8/c1-7-10-22(2)29(35-20-23-13-15-24(34-6)16-14-23)30(36-21-33-5)27-18-17-25(37-27)11-8-9-12-26-28(19-32)39-31(3,4)38-26/h1,9,12-16,22,25-30,32H,8,10-11,17-21H2,2-6H3/b12-9+/t22-,25+,26-,27+,28-,29-,30-/m1/s1
InChIKeyNRZGMXRNYHQTPG-PSEMBFTQSA-N
MW546.70 g/mol
LogP4.63
Rot. Bonds16

About [(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol

[(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (PubChem CID 102351377) has the molecular formula C31H46O8 and a molecular weight of 546.70 g/mol. Its IUPAC name is [(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.

Molecular Properties

Compound Name[(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
PubChem CID102351377
Molecular FormulaC31H46O8
Molecular Weight546.70 g/mol
Exact Mass546.32
IUPAC Name[(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol
SMILESC#CC[C@@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](OCOC)[C@@H]1CC[C@H](CC/C=C/[C@H]2OC(C)(C)O[C@@H]2CO)O1
InChIInChI=1S/C31H46O8/c1-7-10-22(2)29(35-20-23-13-15-24(34-6)16-14-23)30(36-21-33-5)27-18-17-25(37-27)11-8-9-12-26-28(19-32)39-31(3,4)38-26/h1,9,12-16,22,25-30,32H,8,10-11,17-21H2,2-6H3/b12-9+/t22-,25+,26-,27+,28-,29-,30-/m1/s1
InChIKeyNRZGMXRNYHQTPG-PSEMBFTQSA-N
XLogP4.63
TPSA84.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.70
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol with MolForge

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Related Compounds

2-[(4S,5S)-5-[(E,3S,5R)-3-(methoxymethoxy)-5-[(4-methoxyphenyl)methoxy]hex-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]acetaldehyde
CID 10835997
[(2R,3R)-3-[(2R)-2-[(4-methoxyphenyl)methoxy]propyl]oxiran-2-yl]methanol
CID 24756271
(4S,5S)-4-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-5-[(Z)-non-1-enyl]-1,3-dioxolane
CID 10619567
(3S)-3-[(2S)-2-[(4-methoxyphenyl)methoxy]propyl]-2,2-dimethyloxirane
CID 102348878
(4S,6S)-4-hydroxy-6-[(4-methoxyphenyl)methoxy]-1-[(4S,6R)-6-[(E,3S,4S)-4-[(4-methoxyphenyl)methoxy]-3,5-dimethylhex-1-enyl]-2,2-dimethyl-1,3-dioxan-4-yl]oct-7-yn-2-one
CID 11192998
(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)-3-[(4-methoxyphenyl)methoxy]-4-[(4R,5R)-2,2,5-trimethyl-1,3-dioxolan-4-yl]butan-1-ol
CID 11759144
(3R,4S,5R,6R)-3-[dimethyl(phenyl)silyl]-5-[(4-methoxyphenyl)methoxy]-6-methylnon-1-en-8-yn-4-ol
CID 102152953
(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
(4R,5R)-4-(2-iodoethyl)-5-[(Z,6R)-6-[(4-methoxyphenyl)methoxy]hept-3-en-2-yl]-2,2-dimethyl-1,3-dioxolane
CID 59482105
(2R)-2-[(1R,2R)-1-methoxy-2-[(4-methoxyphenyl)methoxy]-3-methylbutyl]oxirane
CID 11097940
(4R,5S)-5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-1,3-dioxolane-4-carbaldehyde
CID 10085046

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The IUPAC name of [(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol (CID 102351377) is [(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol.
What is the SMILES notation for [(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The canonical SMILES for [(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is C#CC[C@@H](C)[C@@H](OCc1ccc(OC)cc1)[C@H](OCOC)[C@@H]1CC[C@H](CC/C=C/[C@H]2OC(C)(C)O[C@@H]2CO)O1.
What is the InChIKey of [(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
The InChIKey is NRZGMXRNYHQTPG-PSEMBFTQSA-N. The full InChI is InChI=1S/C31H46O8/c1-7-10-22(2)29(35-20-23-13-15-24(34-6)16-14-23)30(36-21-33-5)27-18-17-25(37-27)11-8-9-12-26-28(19-32)39-31(3,4)38-26/h1,9,12-16,22,25-30,32H,8,10-11,17-21H2,2-6H3/b12-9+/t22-,25+,26-,27+,28-,29-,30-/m1/s1.
What are the key properties of [(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol?
[(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol has a molecular weight of 546.70 g/mol, XLogP of 4.63, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-[(E)-4-[(2S,5S)-5-[(1R,2R,3R)-1-(methoxymethoxy)-2-[(4-methoxyphenyl)methoxy]-3-methylhex-5-ynyl]oxolan-2-yl]but-1-enyl]-2,2-dimethyl-1,3-dioxolan-4-yl]methanol is sourced from PubChem (CID 102351377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).