(1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione

C17H24O5S — CID 134875001

IUPAC(1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione
SMILESCO[C@@]1(CSC)C(=O)C(=O)[C@H]2C(C)(C)CC[C@@H]3OC(=O)[C@H]1[C@@]32C
InChIInChI=1S/C17H24O5S/c1-15(2)7-6-9-16(3)11(15)10(18)13(19)17(21-4,8-23-5)12(16)14(20)22-9/h9,11-12H,6-8H2,1-5H3/t9-,11-,12-,16-,17+/m0/s1
InChIKeyHJEXSVFOFJYOAC-HAWHSWFCSA-N
MW340.44 g/mol
LogP1.87
Rot. Bonds3

About (1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione

(1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione (PubChem CID 134875001) has the molecular formula C17H24O5S and a molecular weight of 340.44 g/mol. Its IUPAC name is (1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione.

Molecular Properties

Compound Name(1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione
PubChem CID134875001
Molecular FormulaC17H24O5S
Molecular Weight340.44 g/mol
Exact Mass340.13
IUPAC Name(1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione
SMILESCO[C@@]1(CSC)C(=O)C(=O)[C@H]2C(C)(C)CC[C@@H]3OC(=O)[C@H]1[C@@]32C
InChIInChI=1S/C17H24O5S/c1-15(2)7-6-9-16(3)11(15)10(18)13(19)17(21-4,8-23-5)12(16)14(20)22-9/h9,11-12H,6-8H2,1-5H3/t9-,11-,12-,16-,17+/m0/s1
InChIKeyHJEXSVFOFJYOAC-HAWHSWFCSA-N
XLogP1.87
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.44
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione?
The IUPAC name of (1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione (CID 134875001) is (1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione.
What is the SMILES notation for (1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione?
The canonical SMILES for (1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione is CO[C@@]1(CSC)C(=O)C(=O)[C@H]2C(C)(C)CC[C@@H]3OC(=O)[C@H]1[C@@]32C.
What is the InChIKey of (1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione?
The InChIKey is HJEXSVFOFJYOAC-HAWHSWFCSA-N. The full InChI is InChI=1S/C17H24O5S/c1-15(2)7-6-9-16(3)11(15)10(18)13(19)17(21-4,8-23-5)12(16)14(20)22-9/h9,11-12H,6-8H2,1-5H3/t9-,11-,12-,16-,17+/m0/s1.
What are the key properties of (1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione?
(1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione has a molecular weight of 340.44 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4S,5R,8S,12S)-5-methoxy-9,9,12-trimethyl-5-(methylsulfanylmethyl)-2-oxatricyclo[6.3.1.04,12]dodecane-3,6,7-trione is sourced from PubChem (CID 134875001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).