2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid

C21H21NO6 — CID 26763421

IUPAC2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIInChI=1S/C21H21NO6/c23-20(14-8-4-5-9-15(14)21(24)25)22-16-11-27-19-17(12-28-18(16)19)26-10-13-6-2-1-3-7-13/h1-9,16-19H,10-12H2,(H,22,23)(H,24,25)/t16-,17+,18+,19+/m0/s1
InChIKeyPHXCOJIKGRLQRU-WJFTUGDTSA-N
MW383.40 g/mol
LogP1.87
Rot. Bonds6

About 2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid

2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid (PubChem CID 26763421) has the molecular formula C21H21NO6 and a molecular weight of 383.40 g/mol. Its IUPAC name is 2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
PubChem CID26763421
Molecular FormulaC21H21NO6
Molecular Weight383.40 g/mol
Exact Mass383.14
IUPAC Name2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid
SMILESO=C(O)c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIInChI=1S/C21H21NO6/c23-20(14-8-4-5-9-15(14)21(24)25)22-16-11-27-19-17(12-28-18(16)19)26-10-13-6-2-1-3-7-13/h1-9,16-19H,10-12H2,(H,22,23)(H,24,25)/t16-,17+,18+,19+/m0/s1
InChIKeyPHXCOJIKGRLQRU-WJFTUGDTSA-N
XLogP1.87
TPSA94.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.40
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid 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

N-[(3S,3aS,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]furan-2-carboxamide
CID 162951488
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-4-(trifluoromethyl)benzamide
CID 11886487
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-2-methoxyacetamide
CID 11886490
2-methoxy-N-(6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl)acetamide
CID 73134732
N-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]morpholine-4-carboxamide
CID 11886493
(3S,3aR,6R,6aS)-N-phenyl-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 23256240
N-[(Z)-3-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]amino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 25258450
1-[(3S,3aS,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-naphthalen-1-ylthiourea
CID 162804279
2-[[(3R,3aR,6S,6aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]oxy]ethanol
CID 146629320
[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] prop-2-enoate
CID 11077127
(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 45361682
N-[(3R,3aS,6S,6aR)-5-methoxy-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl]acetamide
CID 101362478

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid (CID 26763421) is 2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid is O=C(O)c1ccccc1C(=O)N[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1.
What is the InChIKey of 2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid?
The InChIKey is PHXCOJIKGRLQRU-WJFTUGDTSA-N. The full InChI is InChI=1S/C21H21NO6/c23-20(14-8-4-5-9-15(14)21(24)25)22-16-11-27-19-17(12-28-18(16)19)26-10-13-6-2-1-3-7-13/h1-9,16-19H,10-12H2,(H,22,23)(H,24,25)/t16-,17+,18+,19+/m0/s1.
What are the key properties of 2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid?
2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid has a molecular weight of 383.40 g/mol, XLogP of 1.87, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]carbamoyl]benzoic acid is sourced from PubChem (CID 26763421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).