(1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one

C19H30O4 — CID 134148916

IUPAC(1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one
SMILESCCCC[C@@H](C)[C@@H]1[C@@H]2C=C[C@H]3[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3[C@]1(C)OC2=O
InChIInChI=1S/C19H30O4/c1-5-6-7-10(2)14-13-9-8-12-11(3)16(20)17(21)15(12)19(14,4)23-18(13)22/h8-17,20-21H,5-7H2,1-4H3/t10-,11+,12+,13+,14-,15-,16-,17+,19-/m1/s1
InChIKeyBTXBETBEKXAOJM-OFJPSDSPSA-N
MW322.45 g/mol
LogP2.53
Rot. Bonds4

About (1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one

(1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one (PubChem CID 134148916) has the molecular formula C19H30O4 and a molecular weight of 322.45 g/mol. Its IUPAC name is (1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one.

Molecular Properties

Compound Name(1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one
PubChem CID134148916
Molecular FormulaC19H30O4
Molecular Weight322.45 g/mol
Exact Mass322.21
IUPAC Name(1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one
SMILESCCCC[C@@H](C)[C@@H]1[C@@H]2C=C[C@H]3[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3[C@]1(C)OC2=O
InChIInChI=1S/C19H30O4/c1-5-6-7-10(2)14-13-9-8-12-11(3)16(20)17(21)15(12)19(14,4)23-18(13)22/h8-17,20-21H,5-7H2,1-4H3/t10-,11+,12+,13+,14-,15-,16-,17+,19-/m1/s1
InChIKeyBTXBETBEKXAOJM-OFJPSDSPSA-N
XLogP2.53
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.45
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one?
The IUPAC name of (1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one (CID 134148916) is (1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one.
What is the SMILES notation for (1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one?
The canonical SMILES for (1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one is CCCC[C@@H](C)[C@@H]1[C@@H]2C=C[C@H]3[C@H](C)[C@@H](O)[C@@H](O)[C@@H]3[C@]1(C)OC2=O.
What is the InChIKey of (1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one?
The InChIKey is BTXBETBEKXAOJM-OFJPSDSPSA-N. The full InChI is InChI=1S/C19H30O4/c1-5-6-7-10(2)14-13-9-8-12-11(3)16(20)17(21)15(12)19(14,4)23-18(13)22/h8-17,20-21H,5-7H2,1-4H3/t10-,11+,12+,13+,14-,15-,16-,17+,19-/m1/s1.
What are the key properties of (1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one?
(1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one has a molecular weight of 322.45 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,4R,5S,6S,9S,12R)-12-[(2R)-hexan-2-yl]-3,4-dihydroxy-1,5-dimethyl-11-oxatricyclo[7.2.1.02,6]dodec-7-en-10-one is sourced from PubChem (CID 134148916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).