[(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate

C31H50O9 — CID 101169166

IUPAC[(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1[C@H]2OC3(CC4CCC3(C)C4(C)C)O[C@H]2[C@@H](OC(=O)C(C)(C)C)[C@H](O)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C31H50O9/c1-26(2,3)23(33)36-18-17(32)19(37-24(34)27(4,5)6)21-22(20(18)38-25(35)28(7,8)9)40-31(39-21)15-16-13-14-30(31,12)29(16,10)11/h16-22,32H,13-15H2,1-12H3/t16?,17-,18-,19+,20+,21+,22-,30?,31?/m1/s1
InChIKeyQNWLDCXNYMQQDN-WGRSISKHSA-N
MW566.73 g/mol
LogP4.56
Rot. Bonds3

About [(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate

[(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate (PubChem CID 101169166) has the molecular formula C31H50O9 and a molecular weight of 566.73 g/mol. Its IUPAC name is [(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate
PubChem CID101169166
Molecular FormulaC31H50O9
Molecular Weight566.73 g/mol
Exact Mass566.35
IUPAC Name[(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)O[C@@H]1[C@H]2OC3(CC4CCC3(C)C4(C)C)O[C@H]2[C@@H](OC(=O)C(C)(C)C)[C@H](O)[C@H]1OC(=O)C(C)(C)C
InChIInChI=1S/C31H50O9/c1-26(2,3)23(33)36-18-17(32)19(37-24(34)27(4,5)6)21-22(20(18)38-25(35)28(7,8)9)40-31(39-21)15-16-13-14-30(31,12)29(16,10)11/h16-22,32H,13-15H2,1-12H3/t16?,17-,18-,19+,20+,21+,22-,30?,31?/m1/s1
InChIKeyQNWLDCXNYMQQDN-WGRSISKHSA-N
XLogP4.56
TPSA117.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.73
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze [(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

(1'R,4R,4'S,5S)-1',4,5,7',7'-pentamethylspiro[1,3-dioxolane-2,2'-bicyclo[2.2.1]heptane]
CID 98573353
CID 139093434
CID 139093434
(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
(5R,9R)-1',7',7'-trimethylspiro[6,8-dioxatricyclo[7.3.0.01,5]dodecane-7,2'-bicyclo[2.2.1]heptane]
CID 100949250
(3aR,4R,5S,6S,7R,7aS)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-trityloxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
CID 101169168
(1'R,3aS,4R,4'R,5S,6R,7R,7aR)-1',7',7'-trimethyl-4,5,6-tris(phenylmethoxy)-7-prop-2-enoxyspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]
CID 11422224
(2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carbonyl) 2-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylate
CID 141422375
1,2,7,7-tetramethylbicyclo[2.2.1]heptan-2-amine
CID 139833586
(1R,2R)-2-amino-1,7,7-trimethylbicyclo[2.2.1]heptane-2-carboxylic acid;hydrochloride
CID 164889496
(3-hydroxy-3-methylcyclobutyl) 2,2-dimethylpropanoate
CID 118138159
2-[(1S,2S,4R)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 18778152
2-[(1S,2R,4S)-2-hydroxy-1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]acetate
CID 40630705

Frequently Asked Questions

What is the IUPAC name of [(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate (CID 101169166) is [(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)O[C@@H]1[C@H]2OC3(CC4CCC3(C)C4(C)C)O[C@H]2[C@@H](OC(=O)C(C)(C)C)[C@H](O)[C@H]1OC(=O)C(C)(C)C.
What is the InChIKey of [(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate?
The InChIKey is QNWLDCXNYMQQDN-WGRSISKHSA-N. The full InChI is InChI=1S/C31H50O9/c1-26(2,3)23(33)36-18-17(32)19(37-24(34)27(4,5)6)21-22(20(18)38-25(35)28(7,8)9)40-31(39-21)15-16-13-14-30(31,12)29(16,10)11/h16-22,32H,13-15H2,1-12H3/t16?,17-,18-,19+,20+,21+,22-,30?,31?/m1/s1.
What are the key properties of [(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate?
[(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate has a molecular weight of 566.73 g/mol, XLogP of 4.56, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4S,5S,6R,7R,7aS)-6,7-bis(2,2-dimethylpropanoyloxy)-5-hydroxy-1',7',7'-trimethylspiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-4-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 101169166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).