(1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione

C23H34O6S2 — CID 15967082

IUPAC(1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
SMILESCC(C)CSCC1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@@H](O)[C@@H](SCC(C)C)C3=C[C@@H](OC3=O)[C@H]12
InChIInChI=1S/C23H34O6S2/c1-11(2)8-30-10-14-17-15-6-13(21(25)27-15)19(31-9-12(3)4)18(24)20-23(5,29-20)7-16(17)28-22(14)26/h6,11-12,14-20,24H,7-10H2,1-5H3/t14?,15-,16+,17+,18+,19+,20+,23+/m1/s1
InChIKeyFTMFLMCIVANCIV-UWOBUVKHSA-N
MW470.65 g/mol
LogP3.07
Rot. Bonds7

About (1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione

(1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione (PubChem CID 15967082) has the molecular formula C23H34O6S2 and a molecular weight of 470.65 g/mol. Its IUPAC name is (1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione.

Molecular Properties

Compound Name(1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
PubChem CID15967082
Molecular FormulaC23H34O6S2
Molecular Weight470.65 g/mol
Exact Mass470.18
IUPAC Name(1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione
SMILESCC(C)CSCC1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@@H](O)[C@@H](SCC(C)C)C3=C[C@@H](OC3=O)[C@H]12
InChIInChI=1S/C23H34O6S2/c1-11(2)8-30-10-14-17-15-6-13(21(25)27-15)19(31-9-12(3)4)18(24)20-23(5,29-20)7-16(17)28-22(14)26/h6,11-12,14-20,24H,7-10H2,1-5H3/t14?,15-,16+,17+,18+,19+,20+,23+/m1/s1
InChIKeyFTMFLMCIVANCIV-UWOBUVKHSA-N
XLogP3.07
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.65
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione?
The IUPAC name of (1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione (CID 15967082) is (1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione.
What is the SMILES notation for (1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione?
The canonical SMILES for (1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione is CC(C)CSCC1C(=O)O[C@H]2C[C@]3(C)O[C@H]3[C@@H](O)[C@@H](SCC(C)C)C3=C[C@@H](OC3=O)[C@H]12.
What is the InChIKey of (1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione?
The InChIKey is FTMFLMCIVANCIV-UWOBUVKHSA-N. The full InChI is InChI=1S/C23H34O6S2/c1-11(2)8-30-10-14-17-15-6-13(21(25)27-15)19(31-9-12(3)4)18(24)20-23(5,29-20)7-16(17)28-22(14)26/h6,11-12,14-20,24H,7-10H2,1-5H3/t14?,15-,16+,17+,18+,19+,20+,23+/m1/s1.
What are the key properties of (1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione?
(1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione has a molecular weight of 470.65 g/mol, XLogP of 3.07, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,6S,8S,10S,11R,12S)-11-hydroxy-8-methyl-12-(2-methylpropylsulfanyl)-3-(2-methylpropylsulfanylmethyl)-5,9,15-trioxatetracyclo[11.2.1.02,6.08,10]hexadec-13(16)-ene-4,14-dione is sourced from PubChem (CID 15967082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).