(1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one

C28H24O2 — CID 11654030

IUPAC(1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one
SMILESC[C@@]12O[C@@H](C(=O)C13CC3)[C@]1(c3ccccc3)[C@@H](c3ccccc3)[C@@]12c1ccccc1
InChIInChI=1S/C28H24O2/c1-25-26(17-18-26)23(29)24(30-25)27(20-13-7-3-8-14-20)22(19-11-5-2-6-12-19)28(25,27)21-15-9-4-10-16-21/h2-16,22,24H,17-18H2,1H3/t22-,24+,25-,27+,28-/m1/s1
InChIKeyNPRZEPZQUMUURM-KRCXVZKXSA-N
MW392.50 g/mol
LogP5.18
Rot. Bonds3

About (1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one

(1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one (PubChem CID 11654030) has the molecular formula C28H24O2 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one.

Molecular Properties

Compound Name(1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one
PubChem CID11654030
Molecular FormulaC28H24O2
Molecular Weight392.50 g/mol
Exact Mass392.18
IUPAC Name(1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one
SMILESC[C@@]12O[C@@H](C(=O)C13CC3)[C@]1(c3ccccc3)[C@@H](c3ccccc3)[C@@]12c1ccccc1
InChIInChI=1S/C28H24O2/c1-25-26(17-18-26)23(29)24(30-25)27(20-13-7-3-8-14-20)22(19-11-5-2-6-12-19)28(25,27)21-15-9-4-10-16-21/h2-16,22,24H,17-18H2,1H3/t22-,24+,25-,27+,28-/m1/s1
InChIKeyNPRZEPZQUMUURM-KRCXVZKXSA-N
XLogP5.18
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.50
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one with MolForge

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Related Compounds

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3,3,10,10-tetramethyl-2,9-dioxido-1,6,8-triphenyl-12-oxa-2,9-diazoniadispiro[4.1.47.15]dodeca-1,8-diene-4,11-dione
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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one?
The IUPAC name of (1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one (CID 11654030) is (1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one.
What is the SMILES notation for (1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one?
The canonical SMILES for (1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one is C[C@@]12O[C@@H](C(=O)C13CC3)[C@]1(c3ccccc3)[C@@H](c3ccccc3)[C@@]12c1ccccc1.
What is the InChIKey of (1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one?
The InChIKey is NPRZEPZQUMUURM-KRCXVZKXSA-N. The full InChI is InChI=1S/C28H24O2/c1-25-26(17-18-26)23(29)24(30-25)27(20-13-7-3-8-14-20)22(19-11-5-2-6-12-19)28(25,27)21-15-9-4-10-16-21/h2-16,22,24H,17-18H2,1H3/t22-,24+,25-,27+,28-/m1/s1.
What are the key properties of (1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one?
(1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one has a molecular weight of 392.50 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,4S,5R)-1-methyl-2,3,4-triphenylspiro[8-oxatricyclo[3.2.1.02,4]octane-7,1'-cyclopropane]-6-one is sourced from PubChem (CID 11654030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).