(4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C36H46O10S — CID 161446365

About (4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 161446365) has the molecular formula C36H46O10S and a molecular weight of 670.82 g/mol. Its IUPAC name is (4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

• Compound Name: (4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
• PubChem CID: 161446365
• Molecular Formula: C36H46O10S
• Molecular Weight: 670.82 g/mol
• Exact Mass: 670.28
• IUPAC Name: (4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
• SMILES: C=C1C(=O)OC2OC3(C)CCC4[C@H](C)CC[C@@H]1C24OO3.C[C@@H]1CC[C@@H]2C34OOC(C)(CCC13)OC4OC(=O)[C@]2(C)Sc1ccccc1
• InChI: InChI=1S/C21H26O5S.C15H20O5/c1-13-9-10-16-20(3,27-14-7-5-4-6-8-14)17(22)23-18-21(16)15(13)11-12-19(2,24-18)25-26-21;1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h4-8,13,15-16,18H,9-12H2,1-3H3;8,10-11,13H,2,4-7H2,1,3H3/t13-,15?,16+,18?,19?,20-,21?;8-,10?,11+,13?,14?,15?/m11/s1
• InChIKey: VZYDSFRHQCJFCM-LYWGPBHRSA-N
• XLogP: 6.62
• TPSA: 107.98 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	670.82
LogP ≤ 5	6.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?

The IUPAC name of (4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 161446365) is (4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

What is the SMILES notation for (4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?

The canonical SMILES for (4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is C=C1C(=O)OC2OC3(C)CCC4[C@H](C)CC[C@@H]1C24OO3.C[C@@H]1CC[C@@H]2C34OOC(C)(CCC13)OC4OC(=O)[C@]2(C)Sc1ccccc1.

What is the InChIKey of (4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?

The InChIKey is VZYDSFRHQCJFCM-LYWGPBHRSA-N. The full InChI is InChI=1S/C21H26O5S.C15H20O5/c1-13-9-10-16-20(3,27-14-7-5-4-6-8-14)17(22)23-18-21(16)15(13)11-12-19(2,24-18)25-26-21;1-8-4-5-11-9(2)12(16)17-13-15(11)10(8)6-7-14(3,18-13)19-20-15/h4-8,13,15-16,18H,9-12H2,1-3H3;8,10-11,13H,2,4-7H2,1,3H3/t13-,15?,16+,18?,19?,20-,21?;8-,10?,11+,13?,14?,15?/m11/s1.

What are the key properties of (4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?

(4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 670.82 g/mol, XLogP of 6.62, 2 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R,8S)-1,5-dimethyl-9-methylidene-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one;(4S,5R,8R,9R)-1,5,9-trimethyl-9-phenylsulfanyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 161446365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).