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

C16H21FO5 — CID 134933768

IUPAC(5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol
SMILESCC1(C)OC[C@]2(OC[C@@H](OCc3ccccc3)[C@H](F)[C@H]2O)O1
InChIInChI=1S/C16H21FO5/c1-15(2)21-10-16(22-15)14(18)13(17)12(9-20-16)19-8-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13+,14-,16+/m1/s1
InChIKeyLNUNPNOQDJXDTB-CTASWTNQSA-N
MW312.34 g/mol
LogP1.78
Rot. Bonds3

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

(5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol (PubChem CID 134933768) has the molecular formula C16H21FO5 and a molecular weight of 312.34 g/mol. Its IUPAC name is (5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol.

Molecular Properties

Compound Name(5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol
PubChem CID134933768
Molecular FormulaC16H21FO5
Molecular Weight312.34 g/mol
Exact Mass312.14
IUPAC Name(5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol
SMILESCC1(C)OC[C@]2(OC[C@@H](OCc3ccccc3)[C@H](F)[C@H]2O)O1
InChIInChI=1S/C16H21FO5/c1-15(2)21-10-16(22-15)14(18)13(17)12(9-20-16)19-8-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13+,14-,16+/m1/s1
InChIKeyLNUNPNOQDJXDTB-CTASWTNQSA-N
XLogP1.78
TPSA57.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.34
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

(5S,6S,7R,8R)-2,2-dimethyl-6,7-bis(phenylmethoxy)-1,3,10-trioxaspiro[4.5]decan-8-ol
CID 101138684
(3R,4S,5S)-2-methyl-3,4,5-tris(phenylmethoxy)oxan-2-ol
CID 122386595
(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
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'-[(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
(3aR,4R,6aS)-6a-methyl-4-phenylmethoxy-3,3a,4,5-tetrahydro-2H-furo[2,3-b]furan
CID 145031681
(3aR,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 14163116
(2R,4S,5R)-2-methoxy-5-phenylmethoxyoxan-4-ol
CID 11746679
(2R,3S,4R,5R)-2-methyl-3,5-bis(phenylmethoxy)oxan-4-ol
CID 144531993
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(1R,2S,4S,5R,8R)-10,10-dimethyl-5-phenylmethoxy-3,7,9,11-tetraoxatricyclo[6.3.0.02,4]undecane
CID 101127715
(1'R,3'aS,4S,11'aR)-2,2-dimethyl-1'-(phenylmethoxymethyl)spiro[1,3-dioxolane-4,3'-3a,5,10,11a-tetrahydro-1H-furo[3,4-c][2,5]benzodioxocine]
CID 11704291

Frequently Asked Questions

What is the IUPAC name of (5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol?
The IUPAC name of (5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol (CID 134933768) is (5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol.
What is the SMILES notation for (5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol?
The canonical SMILES for (5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol is CC1(C)OC[C@]2(OC[C@@H](OCc3ccccc3)[C@H](F)[C@H]2O)O1.
What is the InChIKey of (5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol?
The InChIKey is LNUNPNOQDJXDTB-CTASWTNQSA-N. The full InChI is InChI=1S/C16H21FO5/c1-15(2)21-10-16(22-15)14(18)13(17)12(9-20-16)19-8-11-6-4-3-5-7-11/h3-7,12-14,18H,8-10H2,1-2H3/t12-,13+,14-,16+/m1/s1.
What are the key properties of (5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol?
(5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol has a molecular weight of 312.34 g/mol, XLogP of 1.78, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6S,7R,8R)-7-fluoro-2,2-dimethyl-8-phenylmethoxy-1,3,10-trioxaspiro[4.5]decan-6-ol is sourced from PubChem (CID 134933768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).