(6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one

C17H18O6 — CID 10495761

IUPAC(6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one
SMILESCOc1ccc2c(c1)O[C@@H]1[C@H]2[C@@H](OC)OC2=CC(=O)CC[C@@]21O
InChIInChI=1S/C17H18O6/c1-20-10-3-4-11-12(8-10)22-15-14(11)16(21-2)23-13-7-9(18)5-6-17(13,15)19/h3-4,7-8,14-16,19H,5-6H2,1-2H3/t14-,15+,16-,17+/m0/s1
InChIKeyJZXNRGRYFYPZDM-VVLHAWIVSA-N
MW318.33 g/mol
LogP1.52
Rot. Bonds2

About (6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one

(6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one (PubChem CID 10495761) has the molecular formula C17H18O6 and a molecular weight of 318.33 g/mol. Its IUPAC name is (6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one.

Molecular Properties

Compound Name(6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one
PubChem CID10495761
Molecular FormulaC17H18O6
Molecular Weight318.33 g/mol
Exact Mass318.11
IUPAC Name(6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one
SMILESCOc1ccc2c(c1)O[C@@H]1[C@H]2[C@@H](OC)OC2=CC(=O)CC[C@@]21O
InChIInChI=1S/C17H18O6/c1-20-10-3-4-11-12(8-10)22-15-14(11)16(21-2)23-13-7-9(18)5-6-17(13,15)19/h3-4,7-8,14-16,19H,5-6H2,1-2H3/t14-,15+,16-,17+/m0/s1
InChIKeyJZXNRGRYFYPZDM-VVLHAWIVSA-N
XLogP1.52
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one?
The IUPAC name of (6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one (CID 10495761) is (6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one.
What is the SMILES notation for (6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one?
The canonical SMILES for (6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one is COc1ccc2c(c1)O[C@@H]1[C@H]2[C@@H](OC)OC2=CC(=O)CC[C@@]21O.
What is the InChIKey of (6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one?
The InChIKey is JZXNRGRYFYPZDM-VVLHAWIVSA-N. The full InChI is InChI=1S/C17H18O6/c1-20-10-3-4-11-12(8-10)22-15-14(11)16(21-2)23-13-7-9(18)5-6-17(13,15)19/h3-4,7-8,14-16,19H,5-6H2,1-2H3/t14-,15+,16-,17+/m0/s1.
What are the key properties of (6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one?
(6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one has a molecular weight of 318.33 g/mol, XLogP of 1.52, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,6aS,11aR,11bS)-11b-hydroxy-6,9-dimethoxy-2,6,6a,11a-tetrahydro-1H-[1]benzofuro[3,2-c]chromen-3-one is sourced from PubChem (CID 10495761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).