(1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol

C17H22O5 — CID 164935094

IUPAC(1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol
SMILESCC1(C)OC2O[C@@]3(CC[C@H]3O)C(OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C17H22O5/c1-16(2)20-13-14(19-10-11-6-4-3-5-7-11)17(9-8-12(17)18)22-15(13)21-16/h3-7,12-15,18H,8-10H2,1-2H3/t12-,13+,14?,15?,17-/m1/s1
InChIKeyZWVGRQJBHBMBGJ-SALKPKHPSA-N
MW306.36 g/mol
LogP1.97
Rot. Bonds3

About (1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol

(1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol (PubChem CID 164935094) has the molecular formula C17H22O5 and a molecular weight of 306.36 g/mol. Its IUPAC name is (1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol.

Molecular Properties

Compound Name(1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol
PubChem CID164935094
Molecular FormulaC17H22O5
Molecular Weight306.36 g/mol
Exact Mass306.15
IUPAC Name(1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol
SMILESCC1(C)OC2O[C@@]3(CC[C@H]3O)C(OCc3ccccc3)[C@@H]2O1
InChIInChI=1S/C17H22O5/c1-16(2)20-13-14(19-10-11-6-4-3-5-7-11)17(9-8-12(17)18)22-15(13)21-16/h3-7,12-15,18H,8-10H2,1-2H3/t12-,13+,14?,15?,17-/m1/s1
InChIKeyZWVGRQJBHBMBGJ-SALKPKHPSA-N
XLogP1.97
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2'R,3aR,5S,6aS)-2'-ethyl-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclopropane];(2'R,3aR,5S,6aS)-2'-ethyl-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,1'-cyclopropane]-6-ol;methane
CID 167544621
[(3aS,6aS)-5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 140862742
[5-(hydroxymethyl)-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 22177544
[(3aR,5R,6aS)-5-ethyl-2,2-dimethyl-6-phenylmethoxy-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 158868399
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
[(3aR,5R,6R)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]methanol
CID 70895394
(3aR,5R,6aS)-5-cyclopropyl-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 162493069
2,2,5-trimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-6-ol
CID 123659975
(1S,3'aR,5S,6R,6'R,6'aR)-7-benzyl-2',2'-dimethyl-6'-phenylmethoxyspiro[3,8-dioxa-7-azabicyclo[4.2.1]nonane-5,5'-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole]
CID 139090986
(1S)-1-[(3aS,5S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-5-yl]ethanol
CID 174093486
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116

Frequently Asked Questions

What is the IUPAC name of (1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol?
The IUPAC name of (1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol (CID 164935094) is (1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol.
What is the SMILES notation for (1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol?
The canonical SMILES for (1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol is CC1(C)OC2O[C@@]3(CC[C@H]3O)C(OCc3ccccc3)[C@@H]2O1.
What is the InChIKey of (1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol?
The InChIKey is ZWVGRQJBHBMBGJ-SALKPKHPSA-N. The full InChI is InChI=1S/C17H22O5/c1-16(2)20-13-14(19-10-11-6-4-3-5-7-11)17(9-8-12(17)18)22-15(13)21-16/h3-7,12-15,18H,8-10H2,1-2H3/t12-,13+,14?,15?,17-/m1/s1.
What are the key properties of (1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol?
(1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol has a molecular weight of 306.36 g/mol, XLogP of 1.97, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'R,5R,6aS)-2,2-dimethyl-6-phenylmethoxyspiro[6,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-5,2'-cyclobutane]-1'-ol is sourced from PubChem (CID 164935094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).