[(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate

C21H32O3S — CID 130466500

IUPAC[(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate
SMILESCSC[C@@H]1C(=O)[C@]23CC[C@H]1CC2[C@]1(C)CCC[C@@](C)(OC=O)[C@H]1CC3
InChIInChI=1S/C21H32O3S/c1-19-7-4-8-20(2,24-13-22)16(19)6-10-21-9-5-14(11-17(19)21)15(12-25-3)18(21)23/h13-17H,4-12H2,1-3H3/t14-,15-,16-,17?,19+,20+,21-/m0/s1
InChIKeyGYAVBHJKKMXAQH-XEDFAEMYSA-N
MW364.55 g/mol
LogP4.48
Rot. Bonds4

About [(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate

[(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate (PubChem CID 130466500) has the molecular formula C21H32O3S and a molecular weight of 364.55 g/mol. Its IUPAC name is [(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate.

Molecular Properties

Compound Name[(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate
PubChem CID130466500
Molecular FormulaC21H32O3S
Molecular Weight364.55 g/mol
Exact Mass364.21
IUPAC Name[(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate
SMILESCSC[C@@H]1C(=O)[C@]23CC[C@H]1CC2[C@]1(C)CCC[C@@](C)(OC=O)[C@H]1CC3
InChIInChI=1S/C21H32O3S/c1-19-7-4-8-20(2,24-13-22)16(19)6-10-21-9-5-14(11-17(19)21)15(12-25-3)18(21)23/h13-17H,4-12H2,1-3H3/t14-,15-,16-,17?,19+,20+,21-/m0/s1
InChIKeyGYAVBHJKKMXAQH-XEDFAEMYSA-N
XLogP4.48
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.55
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate?
The IUPAC name of [(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate (CID 130466500) is [(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate.
What is the SMILES notation for [(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate?
The canonical SMILES for [(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate is CSC[C@@H]1C(=O)[C@]23CC[C@H]1CC2[C@]1(C)CCC[C@@](C)(OC=O)[C@H]1CC3.
What is the InChIKey of [(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate?
The InChIKey is GYAVBHJKKMXAQH-XEDFAEMYSA-N. The full InChI is InChI=1S/C21H32O3S/c1-19-7-4-8-20(2,24-13-22)16(19)6-10-21-9-5-14(11-17(19)21)15(12-25-3)18(21)23/h13-17H,4-12H2,1-3H3/t14-,15-,16-,17?,19+,20+,21-/m0/s1.
What are the key properties of [(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate?
[(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate has a molecular weight of 364.55 g/mol, XLogP of 4.48, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4S,5R,9S,12S,13S)-5,9-dimethyl-13-(methylsulfanylmethyl)-14-oxo-5-tetracyclo[10.2.2.01,10.04,9]hexadecanyl] formate is sourced from PubChem (CID 130466500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).