tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate

C20H26O6 — CID 11728162

IUPACtert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)[C@H]2CO[C@H](OCc3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C20H26O6/c1-12-15(18(22)26-20(2,3)4)14-11-24-19(16(21)17(14)25-12)23-10-13-8-6-5-7-9-13/h5-9,14,16-17,19,21H,10-11H2,1-4H3/t14-,16-,17+,19+/m1/s1
InChIKeyKDTFSKPZVNPDBB-NWGLXNPWSA-N
MW362.42 g/mol
LogP2.55
Rot. Bonds4

About tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate

tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate (PubChem CID 11728162) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate
PubChem CID11728162
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Nametert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate
SMILESCC1=C(C(=O)OC(C)(C)C)[C@H]2CO[C@H](OCc3ccccc3)[C@H](O)[C@H]2O1
InChIInChI=1S/C20H26O6/c1-12-15(18(22)26-20(2,3)4)14-11-24-19(16(21)17(14)25-12)23-10-13-8-6-5-7-9-13/h5-9,14,16-17,19,21H,10-11H2,1-4H3/t14-,16-,17+,19+/m1/s1
InChIKeyKDTFSKPZVNPDBB-NWGLXNPWSA-N
XLogP2.55
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate 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

(1S,4S,5S,6R)-4-phenylmethoxy-3,7-dioxabicyclo[4.1.0]heptan-5-ol
CID 15939647
(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
[(3S,4R,5R,6R)-4,5-dihydroxy-6-phenylmethoxyoxan-3-yl] benzoate
CID 102458437
tert-butyl N-[[(3R,4R,5S,6R)-6-phenylmethoxy-4,5-bis(trimethylsilyloxy)oxan-3-yl]methyl]carbamate
CID 12002846
tert-butyl (3S)-3-hydroxy-3-[(2S,3S)-3-phenylmethoxyoxiran-2-yl]propanoate
CID 134997296
(2S,3S,4R,5R)-5-bromo-2-phenylmethoxyoxane-3,4-diol
CID 125469481
(2S,3S,4S,5S)-5-[tert-butyl(dimethyl)silyl]oxy-4-methyl-2-phenylmethoxyoxan-3-ol
CID 14160927
2-(4,5-dihydroxy-6-phenylmethoxyoxan-3-yl)oxyoxane-3,4,5-triol
CID 155889463
(3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile
CID 12002844
tert-butyl 5-[[(2R,3R,4S,5R,6S)-3-hydroxy-6-methoxy-4,5-bis(phenylmethoxy)oxan-2-yl]methoxymethyl]-2-methylbenzoate
CID 10962896
tert-butyl N-[(3R,3aS,4R,6aR)-4-phenylmethoxy-2,3,3a,4,5,6a-hexahydrofuro[2,3-b]furan-3-yl]carbamate
CID 122212288

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate?
The IUPAC name of tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate (CID 11728162) is tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate.
What is the SMILES notation for tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate?
The canonical SMILES for tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate is CC1=C(C(=O)OC(C)(C)C)[C@H]2CO[C@H](OCc3ccccc3)[C@H](O)[C@H]2O1.
What is the InChIKey of tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate?
The InChIKey is KDTFSKPZVNPDBB-NWGLXNPWSA-N. The full InChI is InChI=1S/C20H26O6/c1-12-15(18(22)26-20(2,3)4)14-11-24-19(16(21)17(14)25-12)23-10-13-8-6-5-7-9-13/h5-9,14,16-17,19,21H,10-11H2,1-4H3/t14-,16-,17+,19+/m1/s1.
What are the key properties of tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate?
tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate has a molecular weight of 362.42 g/mol, XLogP of 2.55, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aS,6R,7R,7aS)-7-hydroxy-2-methyl-6-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-furo[3,2-c]pyran-3-carboxylate is sourced from PubChem (CID 11728162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).