(4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one

C29H34O6S2 — CID 10674058

IUPAC(4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
SMILESC=C[C@H](O)[C@@H]1O[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)OC1=O
InChIInChI=1S/C29H34O6S2/c1-2-25(30)26-27(31)35-29(18-10-12-22(33-29)20-37-24-15-7-4-8-16-24)28(34-26)17-9-11-21(32-28)19-36-23-13-5-3-6-14-23/h2-8,13-16,21-22,25-26,30H,1,9-12,17-20H2/t21-,22-,25+,26+,28-,29-/m1/s1
InChIKeyVCXFADHEKOJBOB-KSECWBJZSA-N
MW542.72 g/mol
LogP5.59
Rot. Bonds8

About (4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one

(4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (PubChem CID 10674058) has the molecular formula C29H34O6S2 and a molecular weight of 542.72 g/mol. Its IUPAC name is (4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.

Molecular Properties

Compound Name(4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
PubChem CID10674058
Molecular FormulaC29H34O6S2
Molecular Weight542.72 g/mol
Exact Mass542.18
IUPAC Name(4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one
SMILESC=C[C@H](O)[C@@H]1O[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)OC1=O
InChIInChI=1S/C29H34O6S2/c1-2-25(30)26-27(31)35-29(18-10-12-22(33-29)20-37-24-15-7-4-8-16-24)28(34-26)17-9-11-21(32-28)19-36-23-13-5-3-6-14-23/h2-8,13-16,21-22,25-26,30H,1,9-12,17-20H2/t21-,22-,25+,26+,28-,29-/m1/s1
InChIKeyVCXFADHEKOJBOB-KSECWBJZSA-N
XLogP5.59
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.72
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The IUPAC name of (4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one (CID 10674058) is (4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one.
What is the SMILES notation for (4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The canonical SMILES for (4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one is C=C[C@H](O)[C@@H]1O[C@]2(CCC[C@H](CSc3ccccc3)O2)[C@@]2(CCC[C@H](CSc3ccccc3)O2)OC1=O.
What is the InChIKey of (4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
The InChIKey is VCXFADHEKOJBOB-KSECWBJZSA-N. The full InChI is InChI=1S/C29H34O6S2/c1-2-25(30)26-27(31)35-29(18-10-12-22(33-29)20-37-24-15-7-4-8-16-24)28(34-26)17-9-11-21(32-28)19-36-23-13-5-3-6-14-23/h2-8,13-16,21-22,25-26,30H,1,9-12,17-20H2/t21-,22-,25+,26+,28-,29-/m1/s1.
What are the key properties of (4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one?
(4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one has a molecular weight of 542.72 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,6S,7R,11R,15S)-15-[(1S)-1-hydroxyprop-2-enyl]-4,11-bis(phenylsulfanylmethyl)-5,12,13,16-tetraoxadispiro[5.0.57.46]hexadecan-14-one is sourced from PubChem (CID 10674058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).