3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal

C29H42O8S — CID 130354936

IUPAC3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal
SMILESC=C1C(C[C@@H]2O[C@H](C[C@H]3COC(C)(C)O3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCC=O)C[C@H]1C
InChIInChI=1S/C29H42O8S/c1-19-14-21(10-9-13-30)35-25(20(19)2)16-26-24(18-38(31,32)23-11-7-6-8-12-23)28(33-5)27(36-26)15-22-17-34-29(3,4)37-22/h6-8,11-13,19,21-22,24-28H,2,9-10,14-18H2,1,3-5H3/t19-,21+,22+,24+,25?,26+,27-,28-/m1/s1
InChIKeyJMMAPODZSQJZPS-VNFSDQTLSA-N
MW550.71 g/mol
LogP4.12
Rot. Bonds11

About 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal

3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal (PubChem CID 130354936) has the molecular formula C29H42O8S and a molecular weight of 550.71 g/mol. Its IUPAC name is 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal.

Molecular Properties

Compound Name3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal
PubChem CID130354936
Molecular FormulaC29H42O8S
Molecular Weight550.71 g/mol
Exact Mass550.26
IUPAC Name3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal
SMILESC=C1C(C[C@@H]2O[C@H](C[C@H]3COC(C)(C)O3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCC=O)C[C@H]1C
InChIInChI=1S/C29H42O8S/c1-19-14-21(10-9-13-30)35-25(20(19)2)16-26-24(18-38(31,32)23-11-7-6-8-12-23)28(33-5)27(36-26)15-22-17-34-29(3,4)37-22/h6-8,11-13,19,21-22,24-28H,2,9-10,14-18H2,1,3-5H3/t19-,21+,22+,24+,25?,26+,27-,28-/m1/s1
InChIKeyJMMAPODZSQJZPS-VNFSDQTLSA-N
XLogP4.12
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500550.71
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal?
The IUPAC name of 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal (CID 130354936) is 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal.
What is the SMILES notation for 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal?
The canonical SMILES for 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal is C=C1C(C[C@@H]2O[C@H](C[C@H]3COC(C)(C)O3)[C@H](OC)[C@H]2CS(=O)(=O)c2ccccc2)O[C@@H](CCC=O)C[C@H]1C.
What is the InChIKey of 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal?
The InChIKey is JMMAPODZSQJZPS-VNFSDQTLSA-N. The full InChI is InChI=1S/C29H42O8S/c1-19-14-21(10-9-13-30)35-25(20(19)2)16-26-24(18-38(31,32)23-11-7-6-8-12-23)28(33-5)27(36-26)15-22-17-34-29(3,4)37-22/h6-8,11-13,19,21-22,24-28H,2,9-10,14-18H2,1,3-5H3/t19-,21+,22+,24+,25?,26+,27-,28-/m1/s1.
What are the key properties of 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal?
3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal has a molecular weight of 550.71 g/mol, XLogP of 4.12, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,4R)-6-[[(2S,3S,4R,5R)-3-(benzenesulfonylmethyl)-5-[[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]methyl]-4-methoxyoxolan-2-yl]methyl]-4-methyl-5-methylideneoxan-2-yl]propanal is sourced from PubChem (CID 130354936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).