[(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate

C41H66O10S2 — CID 159096546

IUPAC[(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate
SMILESC=C1C[C@H](CCC2OCCCO2)O[C@H]1CC[C@H](C[C@H](C)C(=C)[C@H](O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccc(CC)cc1)OS(C)(=O)=O
InChIInChI=1S/C41H66O10S2/c1-9-27(3)22-39-31(7)36(26-53(45,46)35-16-12-32(10-2)13-17-35)40(50-39)25-37(42)30(6)28(4)23-34(51-52(8,43)44)14-18-38-29(5)24-33(49-38)15-19-41-47-20-11-21-48-41/h12-13,16-17,27-28,31,33-34,36-42H,5-6,9-11,14-15,18-26H2,1-4,7-8H3/t27-,28+,31-,33+,34-,36-,37-,38+,39-,40+/m1/s1
InChIKeyTZPLDNIYDCMZLM-OJXADEHKSA-N
MW783.10 g/mol
LogP7.19
Rot. Bonds21

About [(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate

[(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate (PubChem CID 159096546) has the molecular formula C41H66O10S2 and a molecular weight of 783.10 g/mol. Its IUPAC name is [(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate.

Molecular Properties

Compound Name[(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate
PubChem CID159096546
Molecular FormulaC41H66O10S2
Molecular Weight783.10 g/mol
Exact Mass782.41
IUPAC Name[(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate
SMILESC=C1C[C@H](CCC2OCCCO2)O[C@H]1CC[C@H](C[C@H](C)C(=C)[C@H](O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccc(CC)cc1)OS(C)(=O)=O
InChIInChI=1S/C41H66O10S2/c1-9-27(3)22-39-31(7)36(26-53(45,46)35-16-12-32(10-2)13-17-35)40(50-39)25-37(42)30(6)28(4)23-34(51-52(8,43)44)14-18-38-29(5)24-33(49-38)15-19-41-47-20-11-21-48-41/h12-13,16-17,27-28,31,33-34,36-42H,5-6,9-11,14-15,18-26H2,1-4,7-8H3/t27-,28+,31-,33+,34-,36-,37-,38+,39-,40+/m1/s1
InChIKeyTZPLDNIYDCMZLM-OJXADEHKSA-N
XLogP7.19
TPSA134.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.10
LogP ≤ 57.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate?
The IUPAC name of [(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate (CID 159096546) is [(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate.
What is the SMILES notation for [(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate?
The canonical SMILES for [(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate is C=C1C[C@H](CCC2OCCCO2)O[C@H]1CC[C@H](C[C@H](C)C(=C)[C@H](O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](C)[C@H]1CS(=O)(=O)c1ccc(CC)cc1)OS(C)(=O)=O.
What is the InChIKey of [(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate?
The InChIKey is TZPLDNIYDCMZLM-OJXADEHKSA-N. The full InChI is InChI=1S/C41H66O10S2/c1-9-27(3)22-39-31(7)36(26-53(45,46)35-16-12-32(10-2)13-17-35)40(50-39)25-37(42)30(6)28(4)23-34(51-52(8,43)44)14-18-38-29(5)24-33(49-38)15-19-41-47-20-11-21-48-41/h12-13,16-17,27-28,31,33-34,36-42H,5-6,9-11,14-15,18-26H2,1-4,7-8H3/t27-,28+,31-,33+,34-,36-,37-,38+,39-,40+/m1/s1.
What are the key properties of [(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate?
[(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate has a molecular weight of 783.10 g/mol, XLogP of 7.19, 21 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S,7R)-1-[(2S,5S)-5-[2-(1,3-dioxan-2-yl)ethyl]-3-methylideneoxolan-2-yl]-8-[(2S,3R,4R,5R)-3-[(4-ethylphenyl)sulfonylmethyl]-4-methyl-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-5-methyl-6-methylideneoctan-3-yl] methanesulfonate is sourced from PubChem (CID 159096546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).