1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole

C17H22N4O3 — CID 11886100

IUPAC1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole
SMILESCC(C)c1nnnn1[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIInChI=1S/C17H22N4O3/c1-11(2)17-18-19-20-21(17)13-9-23-16-14(10-24-15(13)16)22-8-12-6-4-3-5-7-12/h3-7,11,13-16H,8-10H2,1-2H3/t13-,14+,15+,16+/m0/s1
InChIKeyWUVQEFMHHYFCBD-ZJIFWQFVSA-N
MW330.39 g/mol
LogP1.72
Rot. Bonds5

About 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole

1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole (PubChem CID 11886100) has the molecular formula C17H22N4O3 and a molecular weight of 330.39 g/mol. Its IUPAC name is 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole.

Molecular Properties

Compound Name1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole
PubChem CID11886100
Molecular FormulaC17H22N4O3
Molecular Weight330.39 g/mol
Exact Mass330.17
IUPAC Name1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole
SMILESCC(C)c1nnnn1[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1
InChIInChI=1S/C17H22N4O3/c1-11(2)17-18-19-20-21(17)13-9-23-16-14(10-24-15(13)16)22-8-12-6-4-3-5-7-12/h3-7,11,13-16H,8-10H2,1-2H3/t13-,14+,15+,16+/m0/s1
InChIKeyWUVQEFMHHYFCBD-ZJIFWQFVSA-N
XLogP1.72
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.39
LogP ≤ 51.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole with MolForge

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Related Compounds

1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-3-methylimidazol-3-ium
CID 101489530
(3R,3aR,6R,6aR)-3-phenylmethoxy-6-[(Z)-prop-1-enoxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 11033116
(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 45361682
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,6S,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-dibenzyl-methylazanium
CID 102210903
(3aR)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan
CID 156643609
(3S,3aR,6R,6aS)-N-phenyl-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-amine
CID 23256240
[(3S,6R)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] 4-methylbenzenesulfonate
CID 88902214
[(3S,3aR,6R,6aR)-3-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-6-yl] (2S)-3,3,3-trifluoro-2-phenyl-2-trimethylsilyloxypropanoate
CID 101389026
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116
[(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-yl]-(cyclopropylmethyl)azanium
CID 11911705

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole?
The IUPAC name of 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole (CID 11886100) is 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole.
What is the SMILES notation for 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole?
The canonical SMILES for 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole is CC(C)c1nnnn1[C@H]1CO[C@H]2[C@@H]1OC[C@H]2OCc1ccccc1.
What is the InChIKey of 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole?
The InChIKey is WUVQEFMHHYFCBD-ZJIFWQFVSA-N. The full InChI is InChI=1S/C17H22N4O3/c1-11(2)17-18-19-20-21(17)13-9-23-16-14(10-24-15(13)16)22-8-12-6-4-3-5-7-12/h3-7,11,13-16H,8-10H2,1-2H3/t13-,14+,15+,16+/m0/s1.
What are the key properties of 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole?
1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole has a molecular weight of 330.39 g/mol, XLogP of 1.72, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,3aR,6R,6aS)-6-phenylmethoxy-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-yl]-5-propan-2-yltetrazole is sourced from PubChem (CID 11886100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).