methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate

C44H50O7 — CID 158404403

IUPACmethyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate
SMILESC=CCOCCCCc1ccc(Cc2cc([C@]34OC[C@](C(=O)OC)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2C)cc1
InChIInChI=1S/C44H50O7/c1-5-25-47-26-13-12-14-34-20-22-35(23-21-34)27-38-28-39(24-19-32(38)2)44-41(49-30-37-17-10-7-11-18-37)40(48-29-36-15-8-6-9-16-36)33(3)43(51-44,31-50-44)42(45)46-4/h5-11,15-24,28,33,40-41H,1,12-14,25-27,29-31H2,2-4H3/t33-,40-,41+,43-,44-/m0/s1
InChIKeyGYMPZMMXAKXJDZ-XCIYTPMISA-N
MW690.88 g/mol
LogP8.04
Rot. Bonds17

About methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate

methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate (PubChem CID 158404403) has the molecular formula C44H50O7 and a molecular weight of 690.88 g/mol. Its IUPAC name is methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate.

Molecular Properties

Compound Namemethyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate
PubChem CID158404403
Molecular FormulaC44H50O7
Molecular Weight690.88 g/mol
Exact Mass690.36
IUPAC Namemethyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate
SMILESC=CCOCCCCc1ccc(Cc2cc([C@]34OC[C@](C(=O)OC)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2C)cc1
InChIInChI=1S/C44H50O7/c1-5-25-47-26-13-12-14-34-20-22-35(23-21-34)27-38-28-39(24-19-32(38)2)44-41(49-30-37-17-10-7-11-18-37)40(48-29-36-15-8-6-9-16-36)33(3)43(51-44,31-50-44)42(45)46-4/h5-11,15-24,28,33,40-41H,1,12-14,25-27,29-31H2,2-4H3/t33-,40-,41+,43-,44-/m0/s1
InChIKeyGYMPZMMXAKXJDZ-XCIYTPMISA-N
XLogP8.04
TPSA72.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500690.88
LogP ≤ 58.04
H-Bond Donors ≤ 50
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 methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate with MolForge

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Related Compounds

(1S,3S,4S,5R,6R,7R)-1-((4S,5R)-4-Benzyloxy-5-methyl-3-methylene-6-phenyl-hexyl)-4,6,7-trihydroxy-2,8-dioxa-bicyclo[3.2.1]octane-3,4,5-tricarboxylic acid
CID 44323826
methyl (15R)-15-[(1S,4R,5S)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 10950215
methyl (15R)-15-[(1R,4S,5R)-2-oxo-4-phenyl-3,6-dioxabicyclo[3.1.0]hexan-1-yl]tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaene-15-carboxylate
CID 11059215
(1S,3R,4S,5S)-1-methyl-4-phenylmethoxy-3,5-bis(phenylmethoxymethyl)-2,8-dioxabicyclo[3.2.1]octan-7-one
CID 11386254
ethyl 3-[(4R,5S,6R)-2,2-dimethyl-5-phenylmethoxy-6-[(R)-phenyl(phenylmethoxy)methyl]-1,3-dioxan-4-yl]-3-oxopropanoate
CID 11649475
(2R,3R,4R,5R)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,3,4,5-tetrakis(phenylmethoxy)pentanal
CID 14237997
ethyl (2R,4S,5R)-4-benzyl-2,5-dinaphthalen-2-yl-1,3-dioxolane-4-carboxylate
CID 24806928
ethyl (2S,3R,5S,6R,7S,8S)-5-methoxy-6,7,8-tris(phenylmethoxy)-4-oxaspiro[2.5]octane-2-carboxylate
CID 44551586
methyl 2-methyl-3-[(2R,3S,4R,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]propanoate
CID 54768549
5-[4-Oxo-2-(trityloxymethyl)oxolan-3-yl]-4-(trityloxymethyl)oxolan-2-one
CID 91056083
methyl (2S,3S,4R,5R)-2,3,4-triacetyloxy-5-(trityloxymethyl)oxolane-2-carboxylate
CID 101389900
methyl (3R,4R,5R,8S,9S)-9-hydroxy-2-methoxy-2-[(4R,5R)-5-methyl-6-phenyl-4-phenylmethoxyhexyl]-6-oxo-3,4-bis(phenylmethoxy)-9-(phenylmethoxymethyl)-1,7-dioxaspiro[4.4]nonane-8-carboxylate
CID 101420415

Frequently Asked Questions

What is the IUPAC name of methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate?
The IUPAC name of methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate (CID 158404403) is methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate.
What is the SMILES notation for methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate?
The canonical SMILES for methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate is C=CCOCCCCc1ccc(Cc2cc([C@]34OC[C@](C(=O)OC)(O3)[C@@H](C)[C@H](OCc3ccccc3)[C@H]4OCc3ccccc3)ccc2C)cc1.
What is the InChIKey of methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate?
The InChIKey is GYMPZMMXAKXJDZ-XCIYTPMISA-N. The full InChI is InChI=1S/C44H50O7/c1-5-25-47-26-13-12-14-34-20-22-35(23-21-34)27-38-28-39(24-19-32(38)2)44-41(49-30-37-17-10-7-11-18-37)40(48-29-36-15-8-6-9-16-36)33(3)43(51-44,31-50-44)42(45)46-4/h5-11,15-24,28,33,40-41H,1,12-14,25-27,29-31H2,2-4H3/t33-,40-,41+,43-,44-/m0/s1.
What are the key properties of methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate?
methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate has a molecular weight of 690.88 g/mol, XLogP of 8.04, 17 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1R,2S,3S,4R,5S)-2-methyl-5-[4-methyl-3-[[4-(4-prop-2-enoxybutyl)phenyl]methyl]phenyl]-3,4-bis(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane-1-carboxylate is sourced from PubChem (CID 158404403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).