(1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol

C31H40O5 — CID 59521887

IUPAC(1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol
SMILESC[C@@H]1C(OCc2ccccc2)C(O)[C@H](OCc2ccccc2)[C@@H]2OC3(CC4CC[C@@]3(C)C4(C)C)OC12
InChIInChI=1S/C31H40O5/c1-20-25(33-18-21-11-7-5-8-12-21)24(32)27(34-19-22-13-9-6-10-14-22)28-26(20)35-31(36-28)17-23-15-16-30(31,4)29(23,2)3/h5-14,20,23-28,32H,15-19H2,1-4H3/t20-,23?,24?,25?,26?,27+,28-,30+,31?/m1/s1
InChIKeyKWQDSNHJJPENAP-TUPFVGDPSA-N
MW492.66 g/mol
LogP5.49
Rot. Bonds6

About (1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol

(1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol (PubChem CID 59521887) has the molecular formula C31H40O5 and a molecular weight of 492.66 g/mol. Its IUPAC name is (1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol.

Molecular Properties

Compound Name(1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol
PubChem CID59521887
Molecular FormulaC31H40O5
Molecular Weight492.66 g/mol
Exact Mass492.29
IUPAC Name(1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol
SMILESC[C@@H]1C(OCc2ccccc2)C(O)[C@H](OCc2ccccc2)[C@@H]2OC3(CC4CC[C@@]3(C)C4(C)C)OC12
InChIInChI=1S/C31H40O5/c1-20-25(33-18-21-11-7-5-8-12-21)24(32)27(34-19-22-13-9-6-10-14-22)28-26(20)35-31(36-28)17-23-15-16-30(31,4)29(23,2)3/h5-14,20,23-28,32H,15-19H2,1-4H3/t20-,23?,24?,25?,26?,27+,28-,30+,31?/m1/s1
InChIKeyKWQDSNHJJPENAP-TUPFVGDPSA-N
XLogP5.49
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.66
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol?
The IUPAC name of (1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol (CID 59521887) is (1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol.
What is the SMILES notation for (1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol?
The canonical SMILES for (1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol is C[C@@H]1C(OCc2ccccc2)C(O)[C@H](OCc2ccccc2)[C@@H]2OC3(CC4CC[C@@]3(C)C4(C)C)OC12.
What is the InChIKey of (1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol?
The InChIKey is KWQDSNHJJPENAP-TUPFVGDPSA-N. The full InChI is InChI=1S/C31H40O5/c1-20-25(33-18-21-11-7-5-8-12-21)24(32)27(34-19-22-13-9-6-10-14-22)28-26(20)35-31(36-28)17-23-15-16-30(31,4)29(23,2)3/h5-14,20,23-28,32H,15-19H2,1-4H3/t20-,23?,24?,25?,26?,27+,28-,30+,31?/m1/s1.
What are the key properties of (1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol?
(1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol has a molecular weight of 492.66 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1'S,3aR,4S,7R)-1',7,7',7'-tetramethyl-4,6-bis(phenylmethoxy)spiro[3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-2,2'-bicyclo[2.2.1]heptane]-5-ol is sourced from PubChem (CID 59521887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).