(1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine

C44H57NO7 — CID 163497532

IUPAC(1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine
SMILESC[C@H]1CCC12[C@H]([C@@H](N)COC1C(OCc3ccccc3)C3OC4(CCCCC4)O[C@@H]3C(OCc3ccccc3)[C@@H]1OCc1ccccc1)OC2(C)C
InChIInChI=1S/C44H57NO7/c1-30-22-25-44(30)41(52-42(44,2)3)34(45)29-49-36-35(46-26-31-16-8-4-9-17-31)37(47-27-32-18-10-5-11-19-32)39-40(51-43(50-39)23-14-7-15-24-43)38(36)48-28-33-20-12-6-13-21-33/h4-6,8-13,16-21,30,34-41H,7,14-15,22-29,45H2,1-3H3/t30-,34-,35+,36?,37?,38?,39+,40?,41-,44?/m0/s1
InChIKeyCRZCXCBXRGBMGA-WRHUGVAYSA-N
MW711.94 g/mol
LogP7.51
Rot. Bonds13

About (1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine

(1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine (PubChem CID 163497532) has the molecular formula C44H57NO7 and a molecular weight of 711.94 g/mol. Its IUPAC name is (1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine.

Molecular Properties

Compound Name(1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine
PubChem CID163497532
Molecular FormulaC44H57NO7
Molecular Weight711.94 g/mol
Exact Mass711.41
IUPAC Name(1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine
SMILESC[C@H]1CCC12[C@H]([C@@H](N)COC1C(OCc3ccccc3)C3OC4(CCCCC4)O[C@@H]3C(OCc3ccccc3)[C@@H]1OCc1ccccc1)OC2(C)C
InChIInChI=1S/C44H57NO7/c1-30-22-25-44(30)41(52-42(44,2)3)34(45)29-49-36-35(46-26-31-16-8-4-9-17-31)37(47-27-32-18-10-5-11-19-32)39-40(51-43(50-39)23-14-7-15-24-43)38(36)48-28-33-20-12-6-13-21-33/h4-6,8-13,16-21,30,34-41H,7,14-15,22-29,45H2,1-3H3/t30-,34-,35+,36?,37?,38?,39+,40?,41-,44?/m0/s1
InChIKeyCRZCXCBXRGBMGA-WRHUGVAYSA-N
XLogP7.51
TPSA90.63 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500711.94
LogP ≤ 57.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine with MolForge

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Related Compounds

6',12'-Bis(benzyloxy)-dispiro(cyclohexane-1,3'-{2',4',8',10'-tetraoxatricyclo[7.4.3.0.0~7,11~]dodecane}-9',1''-cyclohexane)
CID 5051546
CID 3257099
CID 3257099
(3aS,4R,5S,6S,7R,7aR)-4-phenylmethoxy-5,6,7-tris(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]
CID 11070711
CID 98046413
CID 98046413
(3aR,4S,5S,6R,7S,7aS)-6-phenylmethoxy-4,7-bis(prop-2-enoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-ol
CID 14077537
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
(1R,5S,6R,8S)-6,7,8,9-tetrakis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane
CID 10626542
(3aR,4S,5R,6Z,7aR)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethylidene)spiro[4,5,7,7a-tetrahydro-3aH-1,3-benzodioxole-2,1'-cyclohexane]
CID 10839860
(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
(2S,3S,4R)-1-[(5R,7R,7aR)-6,7-dimethyl-4-phenylmethoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-2-azido-3-[(2-methylpropan-2-yl)oxy]octadecan-4-ol
CID 70935087
(1'R,3aR,4S,4'R,5R,6R,7S,7aS)-1',7',7'-trimethyl-4,5,6,7-tetrakis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
CID 14505233

Frequently Asked Questions

What is the IUPAC name of (1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine?
The IUPAC name of (1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine (CID 163497532) is (1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine.
What is the SMILES notation for (1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine?
The canonical SMILES for (1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine is C[C@H]1CCC12[C@H]([C@@H](N)COC1C(OCc3ccccc3)C3OC4(CCCCC4)O[C@@H]3C(OCc3ccccc3)[C@@H]1OCc1ccccc1)OC2(C)C.
What is the InChIKey of (1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine?
The InChIKey is CRZCXCBXRGBMGA-WRHUGVAYSA-N. The full InChI is InChI=1S/C44H57NO7/c1-30-22-25-44(30)41(52-42(44,2)3)34(45)29-49-36-35(46-26-31-16-8-4-9-17-31)37(47-27-32-18-10-5-11-19-32)39-40(51-43(50-39)23-14-7-15-24-43)38(36)48-28-33-20-12-6-13-21-33/h4-6,8-13,16-21,30,34-41H,7,14-15,22-29,45H2,1-3H3/t30-,34-,35+,36?,37?,38?,39+,40?,41-,44?/m0/s1.
What are the key properties of (1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine?
(1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine has a molecular weight of 711.94 g/mol, XLogP of 7.51, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-2-[(6S,7aR)-4,6,7-tris(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,1'-cyclohexane]-5-yl]oxy-1-[(1R,7S)-3,3,7-trimethyl-2-oxaspiro[3.3]heptan-1-yl]ethanamine is sourced from PubChem (CID 163497532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).