(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

C24H32O5S — CID 11080544

IUPAC(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESCSc1ccc(CCC[C@H]2C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]2[C@@]35OO4)cc1
InChIInChI=1S/C24H32O5S/c1-15-7-12-20-18(6-4-5-16-8-10-17(30-3)11-9-16)21(25)26-22-24(20)19(15)13-14-23(2,27-22)28-29-24/h8-11,15,18-20,22H,4-7,12-14H2,1-3H3/t15-,18-,19+,20+,22-,23-,24-/m1/s1
InChIKeyCCFGMXMGPORTNC-BKAUZXKHSA-N
MW432.58 g/mol
LogP5.12
Rot. Bonds5

About (1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one

(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (PubChem CID 11080544) has the molecular formula C24H32O5S and a molecular weight of 432.58 g/mol. Its IUPAC name is (1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.

Molecular Properties

Compound Name(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
PubChem CID11080544
Molecular FormulaC24H32O5S
Molecular Weight432.58 g/mol
Exact Mass432.20
IUPAC Name(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one
SMILESCSc1ccc(CCC[C@H]2C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]2[C@@]35OO4)cc1
InChIInChI=1S/C24H32O5S/c1-15-7-12-20-18(6-4-5-16-8-10-17(30-3)11-9-16)21(25)26-22-24(20)19(15)13-14-23(2,27-22)28-29-24/h8-11,15,18-20,22H,4-7,12-14H2,1-3H3/t15-,18-,19+,20+,22-,23-,24-/m1/s1
InChIKeyCCFGMXMGPORTNC-BKAUZXKHSA-N
XLogP5.12
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.58
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The IUPAC name of (1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one (CID 11080544) is (1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one.
What is the SMILES notation for (1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The canonical SMILES for (1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is CSc1ccc(CCC[C@H]2C(=O)O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]2[C@@]35OO4)cc1.
What is the InChIKey of (1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
The InChIKey is CCFGMXMGPORTNC-BKAUZXKHSA-N. The full InChI is InChI=1S/C24H32O5S/c1-15-7-12-20-18(6-4-5-16-8-10-17(30-3)11-9-16)21(25)26-22-24(20)19(15)13-14-23(2,27-22)28-29-24/h8-11,15,18-20,22H,4-7,12-14H2,1-3H3/t15-,18-,19+,20+,22-,23-,24-/m1/s1.
What are the key properties of (1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one?
(1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one has a molecular weight of 432.58 g/mol, XLogP of 5.12, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5R,8S,9R,12S,13R)-1,5-dimethyl-9-[3-(4-methylsulfanylphenyl)propyl]-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-one is sourced from PubChem (CID 11080544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).