(7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one

C16H18O3 — CID 11391256

IUPAC(7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one
SMILESCC1O[C@@H](C)[C@@H]2OC(=O)C(c3ccccc3)=C2C1C
InChIInChI=1S/C16H18O3/c1-9-10(2)18-11(3)15-13(9)14(16(17)19-15)12-7-5-4-6-8-12/h4-11,15H,1-3H3/t9?,10?,11-,15-/m0/s1
InChIKeyKTAAKMUMBBAQIN-VDKCPCOOSA-N
MW258.32 g/mol
LogP2.81
Rot. Bonds1

About (7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one

(7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one (PubChem CID 11391256) has the molecular formula C16H18O3 and a molecular weight of 258.32 g/mol. Its IUPAC name is (7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one.

Molecular Properties

Compound Name(7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one
PubChem CID11391256
Molecular FormulaC16H18O3
Molecular Weight258.32 g/mol
Exact Mass258.13
IUPAC Name(7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one
SMILESCC1O[C@@H](C)[C@@H]2OC(=O)C(c3ccccc3)=C2C1C
InChIInChI=1S/C16H18O3/c1-9-10(2)18-11(3)15-13(9)14(16(17)19-15)12-7-5-4-6-8-12/h4-11,15H,1-3H3/t9?,10?,11-,15-/m0/s1
InChIKeyKTAAKMUMBBAQIN-VDKCPCOOSA-N
XLogP2.81
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.32
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one with MolForge

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Related Compounds

(7S,7aR)-7-cyclopropyl-4,5-dimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one
CID 11277585
(6S,6aR)-6-methyl-3-phenyl-6,6a-dihydro-4H-furo[3,4-b]furan-2-one
CID 102588532
2-methoxy-3,4-diphenyl-2H-furan-5-one
CID 12691708
4-hydroxy-1-phenyl-3a,4-dihydroindeno[2,1-b]furan-2-one
CID 10923402
1,1'-biphenyl;2-chloro-3-methyloxirane
CID 174592188
3-phenyl-4,5,6,6a-tetrahydrocyclopenta[b]furan-2-one
CID 86097455
(2R,3S)-2-methyl-3-phenyloxirane
CID 6452030
(2R)-2-methyl-3-phenyloxirane
CID 12040001
(4S)-5-methyl-2,3,4-triphenylcyclopent-2-en-1-one
CID 142808769
ethane;2,3,4,5-tetraphenylcyclopenta-2,4-dien-1-one
CID 91380826
(4R,5S)-4-hydroxy-5-methyl-2,3,4-triphenylcyclopent-2-en-1-one
CID 70037236
ethane;2-methyl-3-phenyl-2,4-dihydrofuran-4-id-5-one;yttrium
CID 160726718

Frequently Asked Questions

What is the IUPAC name of (7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one?
The IUPAC name of (7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one (CID 11391256) is (7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one.
What is the SMILES notation for (7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one?
The canonical SMILES for (7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one is CC1O[C@@H](C)[C@@H]2OC(=O)C(c3ccccc3)=C2C1C.
What is the InChIKey of (7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one?
The InChIKey is KTAAKMUMBBAQIN-VDKCPCOOSA-N. The full InChI is InChI=1S/C16H18O3/c1-9-10(2)18-11(3)15-13(9)14(16(17)19-15)12-7-5-4-6-8-12/h4-11,15H,1-3H3/t9?,10?,11-,15-/m0/s1.
What are the key properties of (7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one?
(7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one has a molecular weight of 258.32 g/mol, XLogP of 2.81, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,7aR)-4,5,7-trimethyl-3-phenyl-4,5,7,7a-tetrahydrofuro[2,3-c]pyran-2-one is sourced from PubChem (CID 11391256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).