(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol

C23H28O6 — CID 101138684

IUPAC(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol
SMILESCC1(C)OC[C@]2(OC[C@@H](O)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O1
InChIInChI=1S/C23H28O6/c1-22(2)28-16-23(29-22)21(26-14-18-11-7-4-8-12-18)20(19(24)15-27-23)25-13-17-9-5-3-6-10-17/h3-12,19-21,24H,13-16H2,1-2H3/t19-,20-,21+,23+/m1/s1
InChIKeyAGEQUUKMHUQSKY-JFYQVNSESA-N
MW400.47 g/mol
LogP3.03
Rot. Bonds6

About (5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol

(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol (PubChem CID 101138684) has the molecular formula C23H28O6 and a molecular weight of 400.47 g/mol. Its IUPAC name is (5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol.

Molecular Properties

Compound Name(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol
PubChem CID101138684
Molecular FormulaC23H28O6
Molecular Weight400.47 g/mol
Exact Mass400.19
IUPAC Name(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol
SMILESCC1(C)OC[C@]2(OC[C@@H](O)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O1
InChIInChI=1S/C23H28O6/c1-22(2)28-16-23(29-22)21(26-14-18-11-7-4-8-12-18)20(19(24)15-27-23)25-13-17-9-5-3-6-10-17/h3-12,19-21,24H,13-16H2,1-2H3/t19-,20-,21+,23+/m1/s1
InChIKeyAGEQUUKMHUQSKY-JFYQVNSESA-N
XLogP3.03
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.47
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol with MolForge

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Launch Full Analysis

Related Compounds

(5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol
CID 134933768
2,2-dimethyl-8,9-bis(phenylmethoxy)-7-(phenylmethoxymethyl)-1,3,6-trioxaspiro[4.4]nonane
CID 139595404
(2'R,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-phenyl-7'-phenylmethoxyspiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 11003850
(5S,6S,7R,8R)-2,2-dimethyl-7-tris(trimethylsilyl)silyloxy-1,3,10-trioxaspiro[4.5]decane-6,8-diol
CID 101410633
(2'R,3'aR,4S,7'S,7'aR)-2'-[(1R)-2,2-dimethylcyclopropyl]-2,2-dimethyl-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 10253979
(2'R,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(E)-2-phenylethenyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 10074708
(1S,4S,5R,6S)-1-methyl-5,6-bis(phenylmethoxy)-2,7-dioxabicyclo[2.2.1]heptane
CID 11370807
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(2'S,3'aR,4S,7'S,7'aR)-2,2-dimethyl-2'-[(1S,2S)-2-(2-phenylethyl)cyclopropyl]-7'-[(4-phenylphenyl)methoxy]spiro[1,3-dioxolane-4,6'-3a,4,7,7a-tetrahydro-[1,3]dioxolo[4,5-c]pyran]
CID 10392576
(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
(1R,2R,3S,4R,5R)-5-methyl-2,3,4-tris(phenylmethoxy)-6,8-dioxabicyclo[3.2.1]octane
CID 102374432

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol?
The IUPAC name of (5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol (CID 101138684) is (5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol.
What is the SMILES notation for (5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol?
The canonical SMILES for (5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol is CC1(C)OC[C@]2(OC[C@@H](O)[C@@H](OCc3ccccc3)[C@@H]2OCc2ccccc2)O1.
What is the InChIKey of (5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol?
The InChIKey is AGEQUUKMHUQSKY-JFYQVNSESA-N. The full InChI is InChI=1S/C23H28O6/c1-22(2)28-16-23(29-22)21(26-14-18-11-7-4-8-12-18)20(19(24)15-27-23)25-13-17-9-5-3-6-10-17/h3-12,19-21,24H,13-16H2,1-2H3/t19-,20-,21+,23+/m1/s1.
What are the key properties of (5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol?
(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol has a molecular weight of 400.47 g/mol, XLogP of 3.03, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol is sourced from PubChem (CID 101138684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).