11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione

C19H26O6S — CID 91427322

IUPAC11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione
SMILESCC(C)CSC1C2C=C(OC2=O)C2C(CC3(C)OC3C1O)OC(=O)C2C
InChIInChI=1S/C19H26O6S/c1-8(2)7-26-15-10-5-11(23-18(10)22)13-9(3)17(21)24-12(13)6-19(4)16(25-19)14(15)20/h5,8-10,12-16,20H,6-7H2,1-4H3
InChIKeyCZKHUZCCYZSMEK-UHFFFAOYSA-N
MW382.48 g/mol
LogP1.90
Rot. Bonds3

About 11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione

11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione (PubChem CID 91427322) has the molecular formula C19H26O6S and a molecular weight of 382.48 g/mol. Its IUPAC name is 11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione.

Molecular Properties

Compound Name11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione
PubChem CID91427322
Molecular FormulaC19H26O6S
Molecular Weight382.48 g/mol
Exact Mass382.15
IUPAC Name11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione
SMILESCC(C)CSC1C2C=C(OC2=O)C2C(CC3(C)OC3C1O)OC(=O)C2C
InChIInChI=1S/C19H26O6S/c1-8(2)7-26-15-10-5-11(23-18(10)22)13-9(3)17(21)24-12(13)6-19(4)16(25-19)14(15)20/h5,8-10,12-16,20H,6-7H2,1-4H3
InChIKeyCZKHUZCCYZSMEK-UHFFFAOYSA-N
XLogP1.90
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione?
The IUPAC name of 11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione (CID 91427322) is 11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione.
What is the SMILES notation for 11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione?
The canonical SMILES for 11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione is CC(C)CSC1C2C=C(OC2=O)C2C(CC3(C)OC3C1O)OC(=O)C2C.
What is the InChIKey of 11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione?
The InChIKey is CZKHUZCCYZSMEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26O6S/c1-8(2)7-26-15-10-5-11(23-18(10)22)13-9(3)17(21)24-12(13)6-19(4)16(25-19)14(15)20/h5,8-10,12-16,20H,6-7H2,1-4H3.
What are the key properties of 11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione?
11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione has a molecular weight of 382.48 g/mol, XLogP of 1.90, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 11-hydroxy-3,8-dimethyl-12-(2-methylpropylsulfanyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-1(16)-ene-4,14-dione is sourced from PubChem (CID 91427322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).