(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one

C14H16O5 — CID 71578620

IUPAC(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
SMILESCOc1ccc(OC)c2c1[C@@H](C)O[C@H]1CC(=O)O[C@@H]21
InChIInChI=1S/C14H16O5/c1-7-12-8(16-2)4-5-9(17-3)13(12)14-10(18-7)6-11(15)19-14/h4-5,7,10,14H,6H2,1-3H3/t7-,10+,14-/m1/s1
InChIKeyUCFAWOSGIBIEKP-LJXOEOAUSA-N
MW264.28 g/mol
LogP2.15
Rot. Bonds2

About (3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one

(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one (PubChem CID 71578620) has the molecular formula C14H16O5 and a molecular weight of 264.28 g/mol. Its IUPAC name is (3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one.

Molecular Properties

Compound Name(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
PubChem CID71578620
Molecular FormulaC14H16O5
Molecular Weight264.28 g/mol
Exact Mass264.10
IUPAC Name(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one
SMILESCOc1ccc(OC)c2c1[C@@H](C)O[C@H]1CC(=O)O[C@@H]21
InChIInChI=1S/C14H16O5/c1-7-12-8(16-2)4-5-9(17-3)13(12)14-10(18-7)6-11(15)19-14/h4-5,7,10,14H,6H2,1-3H3/t7-,10+,14-/m1/s1
InChIKeyUCFAWOSGIBIEKP-LJXOEOAUSA-N
XLogP2.15
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.28
LogP ≤ 52.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(11R,15R,17R)-2,4,5,9-tetramethoxy-17-methyl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-13-one
CID 56590221
(1S,3S)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromene
CID 101024158
(11R,15R)-2,4,9,17-tetramethoxy-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3(8),4,6,9-pentaen-13-one
CID 72724374
(11R,15R)-9-acetyl-8-hydroxy-3,6-dimethoxy-12,16-dioxatetracyclo[8.6.0.02,7.011,15]hexadeca-1(10),2,4,6,8-pentaen-13-one
CID 11013340
5-methoxy-8-methyl-3,3a,4,8b-tetrahydroindeno[1,2-b]furan-2-one
CID 90150502
tert-butyl (2S)-2-[(1R)-1-[(2-methylpropan-2-yl)oxycarbonyloxy]ethyl]-5-[(11S,15S,17S)-2,4,9-trimethoxy-17-methyl-13-oxo-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-7-yl]pyrrolidine-1-carboxylate
CID 11354308
3,6-dimethoxy-12-oxatetracyclo[6.3.1.02,7.09,11]dodeca-2,4,6-triene
CID 134859431
(1S,3S,4R)-5,8-dimethoxy-1,3-dimethyl-3,4-dihydro-1H-isochromen-4-ol
CID 102092118
(11R,15R,17S)-2,9-dimethoxy-17-thiophen-2-yl-12,16-dioxatetracyclo[8.7.0.03,8.011,15]heptadeca-1,3,5,7,9-pentaen-13-one
CID 42624509
4-methoxy-3-methyl-3H-2-benzofuran-1-one
CID 585356
(4S,8S,10S)-2,12-dihydroxy-16-(1-hydroxyethyl)-10-methyl-5,9-dioxapentacyclo[11.8.0.03,11.04,8.015,20]henicosa-1,3(11),12,15(20),16,18-hexaene-6,14,21-trione
CID 101285694
(2S,3S)-2-(2-methoxyphenyl)-5-oxooxolane-3-carboxylic acid
CID 725397

Frequently Asked Questions

What is the IUPAC name of (3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one?
The IUPAC name of (3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one (CID 71578620) is (3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one.
What is the SMILES notation for (3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one?
The canonical SMILES for (3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one is COc1ccc(OC)c2c1[C@@H](C)O[C@H]1CC(=O)O[C@@H]21.
What is the InChIKey of (3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one?
The InChIKey is UCFAWOSGIBIEKP-LJXOEOAUSA-N. The full InChI is InChI=1S/C14H16O5/c1-7-12-8(16-2)4-5-9(17-3)13(12)14-10(18-7)6-11(15)19-14/h4-5,7,10,14H,6H2,1-3H3/t7-,10+,14-/m1/s1.
What are the key properties of (3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one?
(3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one has a molecular weight of 264.28 g/mol, XLogP of 2.15, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,5R,9bS)-6,9-dimethoxy-5-methyl-3,3a,5,9b-tetrahydrofuro[3,2-c]isochromen-2-one is sourced from PubChem (CID 71578620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).