3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

C41H66O8S — CID 58077799

IUPAC3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(C(O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)[C@H](C)C[C@H](C)CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C
InChIInChI=1S/C41H66O8S/c1-11-27(2)23-38-39(46-10)34(26-50(44,45)33-17-13-12-14-18-33)37(49-38)25-35(42)31(6)29(4)22-28(3)19-20-36-30(5)24-32(48-36)16-15-21-47-40(43)41(7,8)9/h12-14,17-18,27-29,32,34-39,42H,5-6,11,15-16,19-26H2,1-4,7-10H3/t27-,28-,29-,32+,34+,35?,36+,37+,38-,39-/m1/s1
InChIKeyDXJFABBNBOGXCN-VUNHXXFXSA-N
MW719.04 g/mol
LogP8.13
Rot. Bonds20

About 3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate

3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (PubChem CID 58077799) has the molecular formula C41H66O8S and a molecular weight of 719.04 g/mol. Its IUPAC name is 3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
PubChem CID58077799
Molecular FormulaC41H66O8S
Molecular Weight719.04 g/mol
Exact Mass718.45
IUPAC Name3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate
SMILESC=C(C(O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)[C@H](C)C[C@H](C)CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C
InChIInChI=1S/C41H66O8S/c1-11-27(2)23-38-39(46-10)34(26-50(44,45)33-17-13-12-14-18-33)37(49-38)25-35(42)31(6)29(4)22-28(3)19-20-36-30(5)24-32(48-36)16-15-21-47-40(43)41(7,8)9/h12-14,17-18,27-29,32,34-39,42H,5-6,11,15-16,19-26H2,1-4,7-10H3/t27-,28-,29-,32+,34+,35?,36+,37+,38-,39-/m1/s1
InChIKeyDXJFABBNBOGXCN-VUNHXXFXSA-N
XLogP8.13
TPSA108.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.04
LogP ≤ 58.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The IUPAC name of 3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate (CID 58077799) is 3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate.
What is the SMILES notation for 3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The canonical SMILES for 3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is C=C(C(O)C[C@@H]1O[C@H](C[C@H](C)CC)[C@H](OC)[C@H]1CS(=O)(=O)c1ccccc1)[C@H](C)C[C@H](C)CC[C@@H]1O[C@@H](CCCOC(=O)C(C)(C)C)CC1=C.
What is the InChIKey of 3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
The InChIKey is DXJFABBNBOGXCN-VUNHXXFXSA-N. The full InChI is InChI=1S/C41H66O8S/c1-11-27(2)23-38-39(46-10)34(26-50(44,45)33-17-13-12-14-18-33)37(49-38)25-35(42)31(6)29(4)22-28(3)19-20-36-30(5)24-32(48-36)16-15-21-47-40(43)41(7,8)9/h12-14,17-18,27-29,32,34-39,42H,5-6,11,15-16,19-26H2,1-4,7-10H3/t27-,28-,29-,32+,34+,35?,36+,37+,38-,39-/m1/s1.
What are the key properties of 3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate?
3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate has a molecular weight of 719.04 g/mol, XLogP of 8.13, 20 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,5S)-5-[(3R,5R)-8-[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-4-methoxy-5-[(2R)-2-methylbutyl]oxolan-2-yl]-7-hydroxy-3,5-dimethyl-6-methylideneoctyl]-4-methylideneoxolan-2-yl]propyl 2,2-dimethylpropanoate is sourced from PubChem (CID 58077799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).