(1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one

C15H18O4 — CID 131880991

IUPAC(1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)[C@H]3O[C@@]3(CO)[C@H](O)[C@@H]12
InChIInChI=1S/C15H18O4/c1-6(2)9-7-3-4-8(9)11-10(7)12(17)14-15(5-16,19-14)13(11)18/h3-4,7-8,10-11,13-14,16,18H,5H2,1-2H3/t7-,8+,10-,11+,13+,14+,15-/m0/s1
InChIKeySVEVPTBGMKHMHY-KRRHDXAPSA-N
MW262.31 g/mol
LogP0.44
Rot. Bonds1

About (1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one

(1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one (PubChem CID 131880991) has the molecular formula C15H18O4 and a molecular weight of 262.31 g/mol. Its IUPAC name is (1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one.

Molecular Properties

Compound Name(1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
PubChem CID131880991
Molecular FormulaC15H18O4
Molecular Weight262.31 g/mol
Exact Mass262.12
IUPAC Name(1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one
SMILESCC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)[C@H]3O[C@@]3(CO)[C@H](O)[C@@H]12
InChIInChI=1S/C15H18O4/c1-6(2)9-7-3-4-8(9)11-10(7)12(17)14-15(5-16,19-14)13(11)18/h3-4,7-8,10-11,13-14,16,18H,5H2,1-2H3/t7-,8+,10-,11+,13+,14+,15-/m0/s1
InChIKeySVEVPTBGMKHMHY-KRRHDXAPSA-N
XLogP0.44
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 50.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one?
The IUPAC name of (1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one (CID 131880991) is (1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one.
What is the SMILES notation for (1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one?
The canonical SMILES for (1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one is CC(C)=C1[C@H]2C=C[C@@H]1[C@@H]1C(=O)[C@H]3O[C@@]3(CO)[C@H](O)[C@@H]12.
What is the InChIKey of (1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one?
The InChIKey is SVEVPTBGMKHMHY-KRRHDXAPSA-N. The full InChI is InChI=1S/C15H18O4/c1-6(2)9-7-3-4-8(9)11-10(7)12(17)14-15(5-16,19-14)13(11)18/h3-4,7-8,10-11,13-14,16,18H,5H2,1-2H3/t7-,8+,10-,11+,13+,14+,15-/m0/s1.
What are the key properties of (1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one?
(1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one has a molecular weight of 262.31 g/mol, XLogP of 0.44, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,4S,6S,7R,8R,9S)-7-hydroxy-6-(hydroxymethyl)-12-propan-2-ylidene-5-oxatetracyclo[7.2.1.02,8.04,6]dodec-10-en-3-one is sourced from PubChem (CID 131880991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).