(2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one

C16H20O7 — CID 139586663

IUPAC(2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
SMILESCC[C@@H](O)[C@H]1C[C@H]2OC(=O)c3c(cc(OC)c(OC)c3O)[C@H]2O1
InChIInChI=1S/C16H20O7/c1-4-8(17)9-6-11-14(22-9)7-5-10(20-2)15(21-3)13(18)12(7)16(19)23-11/h5,8-9,11,14,17-18H,4,6H2,1-3H3/t8-,9-,11-,14-/m1/s1
InChIKeyIELGRTIPFVIRGM-RSVSFAPFSA-N
MW324.33 g/mol
LogP1.55
Rot. Bonds4

About (2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one

(2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one (PubChem CID 139586663) has the molecular formula C16H20O7 and a molecular weight of 324.33 g/mol. Its IUPAC name is (2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one.

Molecular Properties

Compound Name(2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
PubChem CID139586663
Molecular FormulaC16H20O7
Molecular Weight324.33 g/mol
Exact Mass324.12
IUPAC Name(2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
SMILESCC[C@@H](O)[C@H]1C[C@H]2OC(=O)c3c(cc(OC)c(OC)c3O)[C@H]2O1
InChIInChI=1S/C16H20O7/c1-4-8(17)9-6-11-14(22-9)7-5-10(20-2)15(21-3)13(18)12(7)16(19)23-11/h5,8-9,11,14,17-18H,4,6H2,1-3H3/t8-,9-,11-,14-/m1/s1
InChIKeyIELGRTIPFVIRGM-RSVSFAPFSA-N
XLogP1.55
TPSA94.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.33
LogP ≤ 51.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one with MolForge

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Related Compounds

6-hydroxy-2-(3-hydroxypropyl)-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one
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CID 24896701
8-hydroxy-3-(2-hydroxypentyl)-6,7-dimethoxy-3,4-dihydroisochromen-1-one
CID 73088469
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3,5-dihydroxy-6,7-dimethoxy-2-(4-methoxyphenyl)-2,3-dihydrochromen-4-one
CID 14707089
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3-ethyl-5-hydroxy-2,6,7-trimethoxynaphthalene-1,4-dione
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(3R)-6,8-dihydroxy-3-[(1S)-1-hydroxypropyl]-3,4-dihydroisochromen-1-one
CID 122380353
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CID 144617933
(3S,3aS,6R,6aR)-3,6-bis(3,4,5-trimethoxyphenyl)-3,3a,6,6a-tetrahydro-1H-furo[3,4-c]furan-4-one
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1-cyclopropyl-2-[1-(3,4,5-trimethoxyphenyl)ethylamino]ethanol
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Frequently Asked Questions

What is the IUPAC name of (2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one?
The IUPAC name of (2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one (CID 139586663) is (2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one.
What is the SMILES notation for (2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one?
The canonical SMILES for (2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one is CC[C@@H](O)[C@H]1C[C@H]2OC(=O)c3c(cc(OC)c(OC)c3O)[C@H]2O1.
What is the InChIKey of (2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one?
The InChIKey is IELGRTIPFVIRGM-RSVSFAPFSA-N. The full InChI is InChI=1S/C16H20O7/c1-4-8(17)9-6-11-14(22-9)7-5-10(20-2)15(21-3)13(18)12(7)16(19)23-11/h5,8-9,11,14,17-18H,4,6H2,1-3H3/t8-,9-,11-,14-/m1/s1.
What are the key properties of (2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one?
(2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one has a molecular weight of 324.33 g/mol, XLogP of 1.55, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,9bR)-6-hydroxy-2-[(1R)-1-hydroxypropyl]-7,8-dimethoxy-2,3,3a,9b-tetrahydrofuro[3,2-c]isochromen-5-one is sourced from PubChem (CID 139586663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).