[(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate

C22H22O5 — CID 1201766

IUPAC[(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate
SMILESCC(=O)O[C@]12Oc3cc(OCc4ccccc4)ccc3C(C)=C1C[C@@H](C)O2
InChIInChI=1S/C22H22O5/c1-14-11-20-15(2)19-10-9-18(24-13-17-7-5-4-6-8-17)12-21(19)27-22(20,25-14)26-16(3)23/h4-10,12,14H,11,13H2,1-3H3/t14-,22+/m1/s1
InChIKeySDLJMPWAFSRIAU-PEBXRYMYSA-N
MW366.41 g/mol
LogP4.46
Rot. Bonds4

About [(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate

[(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate (PubChem CID 1201766) has the molecular formula C22H22O5 and a molecular weight of 366.41 g/mol. Its IUPAC name is [(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate.

Molecular Properties

Compound Name[(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate
PubChem CID1201766
Molecular FormulaC22H22O5
Molecular Weight366.41 g/mol
Exact Mass366.15
IUPAC Name[(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate
SMILESCC(=O)O[C@]12Oc3cc(OCc4ccccc4)ccc3C(C)=C1C[C@@H](C)O2
InChIInChI=1S/C22H22O5/c1-14-11-20-15(2)19-10-9-18(24-13-17-7-5-4-6-8-17)12-21(19)27-22(20,25-14)26-16(3)23/h4-10,12,14H,11,13H2,1-3H3/t14-,22+/m1/s1
InChIKeySDLJMPWAFSRIAU-PEBXRYMYSA-N
XLogP4.46
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.41
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate with MolForge

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Related Compounds

(2R)-2-methyl-8-phenylmethoxy-3,5-dihydro-2H-1,5-benzoxazepin-4-one
CID 121271858
methyl (2S)-6-phenylmethoxy-2,3-dihydro-1-benzofuran-2-carboxylate
CID 101035313
[(4S)-7-phenylmethoxy-3,4-dihydro-2H-chromen-4-yl] acetate
CID 69379697
(5S)-5-hydroxy-3,5-dimethyl-4-(2-methyl-4-phenylmethoxyphenyl)furan-2-one
CID 129388277
3,3-dimethyl-5-phenylmethoxy-2-benzofuran-1-one
CID 122389437
(3R)-6-phenylmethoxy-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 139348002
[1-acetyloxy-2-ethyl-3-(4-phenylmethoxyphenyl)cyclohexyl] acetate
CID 90788609
[2,4-bis(phenylmethoxy)phenyl] acetate
CID 57281184
4,4-dicyclohexyl-7-phenylmethoxy-1,3-benzodioxine-2-carboxylic acid
CID 72546412
N-(3-methoxy-2,2-dimethyl-6-phenylmethoxy-3,4-dihydrochromen-4-yl)-N-methylmethanesulfonamide
CID 19593330
(2S,4aS,10bS)-2,5,5-trimethyl-9-phenylmethoxy-3,4,4a,10b-tetrahydro-2H-pyrano[3,2-c]chromene
CID 110145787
1-methyl-5-phenylmethoxy-2H-indol-3-one
CID 155591084

Frequently Asked Questions

What is the IUPAC name of [(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate?
The IUPAC name of [(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate (CID 1201766) is [(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate.
What is the SMILES notation for [(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate?
The canonical SMILES for [(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate is CC(=O)O[C@]12Oc3cc(OCc4ccccc4)ccc3C(C)=C1C[C@@H](C)O2.
What is the InChIKey of [(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate?
The InChIKey is SDLJMPWAFSRIAU-PEBXRYMYSA-N. The full InChI is InChI=1S/C22H22O5/c1-14-11-20-15(2)19-10-9-18(24-13-17-7-5-4-6-8-17)12-21(19)27-22(20,25-14)26-16(3)23/h4-10,12,14H,11,13H2,1-3H3/t14-,22+/m1/s1.
What are the key properties of [(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate?
[(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate has a molecular weight of 366.41 g/mol, XLogP of 4.46, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,9aR)-2,4-dimethyl-7-phenylmethoxy-2,3-dihydrofuro[2,3-b]chromen-9a-yl] acetate is sourced from PubChem (CID 1201766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).