(1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one

C15H22O3 — CID 146683534

IUPAC(1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one
SMILESC=C1[C@@H]2C(=O)OC[C@H]3[C@@H]2[C@@H](C(C)(C)O)CC[C@@]13C
InChIInChI=1S/C15H22O3/c1-8-11-12-9(14(2,3)17)5-6-15(8,4)10(12)7-18-13(11)16/h9-12,17H,1,5-7H2,2-4H3/t9-,10-,11-,12-,15-/m0/s1
InChIKeyPAHBCYFTCSJERU-VSBZFQJLSA-N
MW250.34 g/mol
LogP2.15
Rot. Bonds1

About (1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one

(1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one (PubChem CID 146683534) has the molecular formula C15H22O3 and a molecular weight of 250.34 g/mol. Its IUPAC name is (1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one.

Molecular Properties

Compound Name(1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one
PubChem CID146683534
Molecular FormulaC15H22O3
Molecular Weight250.34 g/mol
Exact Mass250.16
IUPAC Name(1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one
SMILESC=C1[C@@H]2C(=O)OC[C@H]3[C@@H]2[C@@H](C(C)(C)O)CC[C@@]13C
InChIInChI=1S/C15H22O3/c1-8-11-12-9(14(2,3)17)5-6-15(8,4)10(12)7-18-13(11)16/h9-12,17H,1,5-7H2,2-4H3/t9-,10-,11-,12-,15-/m0/s1
InChIKeyPAHBCYFTCSJERU-VSBZFQJLSA-N
XLogP2.15
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one?
The IUPAC name of (1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one (CID 146683534) is (1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one.
What is the SMILES notation for (1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one?
The canonical SMILES for (1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one is C=C1[C@@H]2C(=O)OC[C@H]3[C@@H]2[C@@H](C(C)(C)O)CC[C@@]13C.
What is the InChIKey of (1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one?
The InChIKey is PAHBCYFTCSJERU-VSBZFQJLSA-N. The full InChI is InChI=1S/C15H22O3/c1-8-11-12-9(14(2,3)17)5-6-15(8,4)10(12)7-18-13(11)16/h9-12,17H,1,5-7H2,2-4H3/t9-,10-,11-,12-,15-/m0/s1.
What are the key properties of (1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one?
(1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one has a molecular weight of 250.34 g/mol, XLogP of 2.15, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,7S,8R,9S)-9-(2-hydroxypropan-2-yl)-1-methyl-2-methylidene-5-oxatricyclo[5.4.0.03,8]undecan-4-one is sourced from PubChem (CID 146683534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).