(1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one

C16H20O4 — CID 102441212

IUPAC(1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
SMILESC=C1[C@H]2CC3=C(C)C(=O)O[C@]3(OC)[C@H](O)[C@]2(C)[C@H]2C[C@@H]12
InChIInChI=1S/C16H20O4/c1-7-9-5-12(9)15(3)10(7)6-11-8(2)13(17)20-16(11,19-4)14(15)18/h9-10,12,14,18H,1,5-6H2,2-4H3/t9-,10+,12-,14+,15-,16-/m0/s1
InChIKeyNIDGSFJPVYDWLY-FHHLKCNUSA-N
MW276.33 g/mol
LogP1.80
Rot. Bonds1

About (1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one

(1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one (PubChem CID 102441212) has the molecular formula C16H20O4 and a molecular weight of 276.33 g/mol. Its IUPAC name is (1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one.

Molecular Properties

Compound Name(1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
PubChem CID102441212
Molecular FormulaC16H20O4
Molecular Weight276.33 g/mol
Exact Mass276.14
IUPAC Name(1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one
SMILESC=C1[C@H]2CC3=C(C)C(=O)O[C@]3(OC)[C@H](O)[C@]2(C)[C@H]2C[C@@H]12
InChIInChI=1S/C16H20O4/c1-7-9-5-12(9)15(3)10(7)6-11-8(2)13(17)20-16(11,19-4)14(15)18/h9-10,12,14,18H,1,5-6H2,2-4H3/t9-,10+,12-,14+,15-,16-/m0/s1
InChIKeyNIDGSFJPVYDWLY-FHHLKCNUSA-N
XLogP1.80
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.33
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The IUPAC name of (1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one (CID 102441212) is (1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one.
What is the SMILES notation for (1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The canonical SMILES for (1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one is C=C1[C@H]2CC3=C(C)C(=O)O[C@]3(OC)[C@H](O)[C@]2(C)[C@H]2C[C@@H]12.
What is the InChIKey of (1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
The InChIKey is NIDGSFJPVYDWLY-FHHLKCNUSA-N. The full InChI is InChI=1S/C16H20O4/c1-7-9-5-12(9)15(3)10(7)6-11-8(2)13(17)20-16(11,19-4)14(15)18/h9-10,12,14,18H,1,5-6H2,2-4H3/t9-,10+,12-,14+,15-,16-/m0/s1.
What are the key properties of (1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one?
(1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one has a molecular weight of 276.33 g/mol, XLogP of 1.80, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,7S,8R,9R,10S,12R)-8-hydroxy-7-methoxy-4,9-dimethyl-13-methylidene-6-oxatetracyclo[7.4.0.03,7.010,12]tridec-3-en-5-one is sourced from PubChem (CID 102441212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).