[(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone

C37H50O6S2 — CID 46915627

IUPAC[(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone
SMILESC=C[C@H](C)C1(C(=O)[C@H]2O[C@]3(CC[C@@H]2OC)CC[C@H](C)[C@@H](C[C@H](COCc2ccccc2)OCc2ccccc2)O3)SCCCS1
InChIInChI=1S/C37H50O6S2/c1-5-28(3)37(44-21-12-22-45-37)35(38)34-32(39-4)18-20-36(43-34)19-17-27(2)33(42-36)23-31(41-25-30-15-10-7-11-16-30)26-40-24-29-13-8-6-9-14-29/h5-11,13-16,27-28,31-34H,1,12,17-26H2,2-4H3/t27-,28-,31+,32-,33+,34-,36-/m0/s1
InChIKeyRDUUEVFZAWGWBM-UCPAYVFPSA-N
MW654.94 g/mol
LogP7.84
Rot. Bonds14

About [(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone

[(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone (PubChem CID 46915627) has the molecular formula C37H50O6S2 and a molecular weight of 654.94 g/mol. Its IUPAC name is [(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone.

Molecular Properties

Compound Name[(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone
PubChem CID46915627
Molecular FormulaC37H50O6S2
Molecular Weight654.94 g/mol
Exact Mass654.30
IUPAC Name[(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone
SMILESC=C[C@H](C)C1(C(=O)[C@H]2O[C@]3(CC[C@@H]2OC)CC[C@H](C)[C@@H](C[C@H](COCc2ccccc2)OCc2ccccc2)O3)SCCCS1
InChIInChI=1S/C37H50O6S2/c1-5-28(3)37(44-21-12-22-45-37)35(38)34-32(39-4)18-20-36(43-34)19-17-27(2)33(42-36)23-31(41-25-30-15-10-7-11-16-30)26-40-24-29-13-8-6-9-14-29/h5-11,13-16,27-28,31-34H,1,12,17-26H2,2-4H3/t27-,28-,31+,32-,33+,34-,36-/m0/s1
InChIKeyRDUUEVFZAWGWBM-UCPAYVFPSA-N
XLogP7.84
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500654.94
LogP ≤ 57.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze [(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone?
The IUPAC name of [(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone (CID 46915627) is [(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone.
What is the SMILES notation for [(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone?
The canonical SMILES for [(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone is C=C[C@H](C)C1(C(=O)[C@H]2O[C@]3(CC[C@@H]2OC)CC[C@H](C)[C@@H](C[C@H](COCc2ccccc2)OCc2ccccc2)O3)SCCCS1.
What is the InChIKey of [(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone?
The InChIKey is RDUUEVFZAWGWBM-UCPAYVFPSA-N. The full InChI is InChI=1S/C37H50O6S2/c1-5-28(3)37(44-21-12-22-45-37)35(38)34-32(39-4)18-20-36(43-34)19-17-27(2)33(42-36)23-31(41-25-30-15-10-7-11-16-30)26-40-24-29-13-8-6-9-14-29/h5-11,13-16,27-28,31-34H,1,12,17-26H2,2-4H3/t27-,28-,31+,32-,33+,34-,36-/m0/s1.
What are the key properties of [(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone?
[(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone has a molecular weight of 654.94 g/mol, XLogP of 7.84, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,6S,8R,9S)-8-[(2R)-2,3-bis(phenylmethoxy)propyl]-3-methoxy-9-methyl-1,7-dioxaspiro[5.5]undecan-2-yl]-[2-[(2S)-but-3-en-2-yl]-1,3-dithian-2-yl]methanone is sourced from PubChem (CID 46915627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).