(1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one

C15H24O4 — CID 170988894

IUPAC(1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one
SMILESCC(C)(O)C(O)CC[C@]1(C)[C@@H]2C[C@H]1[C@@]1(C)O[C@H]1C2=O
InChIInChI=1S/C15H24O4/c1-13(2,18)10(16)5-6-14(3)8-7-9(14)15(4)12(19-15)11(8)17/h8-10,12,16,18H,5-7H2,1-4H3/t8-,9-,10?,12+,14-,15-/m1/s1
InChIKeyJDHLNFVDMUXJKV-RTZNNZLFSA-N
MW268.35 g/mol
LogP1.28
Rot. Bonds4

About (1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one

(1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one (PubChem CID 170988894) has the molecular formula C15H24O4 and a molecular weight of 268.35 g/mol. Its IUPAC name is (1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one.

Molecular Properties

Compound Name(1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one
PubChem CID170988894
Molecular FormulaC15H24O4
Molecular Weight268.35 g/mol
Exact Mass268.17
IUPAC Name(1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one
SMILESCC(C)(O)C(O)CC[C@]1(C)[C@@H]2C[C@H]1[C@@]1(C)O[C@H]1C2=O
InChIInChI=1S/C15H24O4/c1-13(2,18)10(16)5-6-14(3)8-7-9(14)15(4)12(19-15)11(8)17/h8-10,12,16,18H,5-7H2,1-4H3/t8-,9-,10?,12+,14-,15-/m1/s1
InChIKeyJDHLNFVDMUXJKV-RTZNNZLFSA-N
XLogP1.28
TPSA70.06 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.35
LogP ≤ 51.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one?
The IUPAC name of (1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one (CID 170988894) is (1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one.
What is the SMILES notation for (1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one?
The canonical SMILES for (1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one is CC(C)(O)C(O)CC[C@]1(C)[C@@H]2C[C@H]1[C@@]1(C)O[C@H]1C2=O.
What is the InChIKey of (1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one?
The InChIKey is JDHLNFVDMUXJKV-RTZNNZLFSA-N. The full InChI is InChI=1S/C15H24O4/c1-13(2,18)10(16)5-6-14(3)8-7-9(14)15(4)12(19-15)11(8)17/h8-10,12,16,18H,5-7H2,1-4H3/t8-,9-,10?,12+,14-,15-/m1/s1.
What are the key properties of (1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one?
(1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one has a molecular weight of 268.35 g/mol, XLogP of 1.28, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,4R,6S,7S)-7-(3,4-dihydroxy-4-methylpentyl)-2,7-dimethyl-3-oxatricyclo[4.1.1.02,4]octan-5-one is sourced from PubChem (CID 170988894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).