(6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol

C25H32O5 — CID 101011347

IUPAC(6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol
SMILESCC1(C)CC2(C1)O[C@H](COCc1ccccc1)[C@@H](O)[C@H](OCc1ccccc1)[C@H]2O
InChIInChI=1S/C25H32O5/c1-24(2)16-25(17-24)23(27)22(29-14-19-11-7-4-8-12-19)21(26)20(30-25)15-28-13-18-9-5-3-6-10-18/h3-12,20-23,26-27H,13-17H2,1-2H3/t20-,21-,22+,23-/m1/s1
InChIKeyVUDAORLTRUVGQN-BXXSPATCSA-N
MW412.53 g/mol
LogP3.47
Rot. Bonds7

About (6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol

(6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol (PubChem CID 101011347) has the molecular formula C25H32O5 and a molecular weight of 412.53 g/mol. Its IUPAC name is (6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol.

Molecular Properties

Compound Name(6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol
PubChem CID101011347
Molecular FormulaC25H32O5
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol
SMILESCC1(C)CC2(C1)O[C@H](COCc1ccccc1)[C@@H](O)[C@H](OCc1ccccc1)[C@H]2O
InChIInChI=1S/C25H32O5/c1-24(2)16-25(17-24)23(27)22(29-14-19-11-7-4-8-12-19)21(26)20(30-25)15-28-13-18-9-5-3-6-10-18/h3-12,20-23,26-27H,13-17H2,1-2H3/t20-,21-,22+,23-/m1/s1
InChIKeyVUDAORLTRUVGQN-BXXSPATCSA-N
XLogP3.47
TPSA68.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R,3S,4S,5R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-ol
CID 174503596
4-phenylmethoxy-5-(phenylmethoxymethyl)oxolane-2,3-diol
CID 14139647
(2R,3R,4R,5R)-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)oxolane
CID 14020682
(2S,3S,4R,5R,6R)-2-[2-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]ethyl]-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-3-ol
CID 11226789
(2S,3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-[[(2R,3R,4S,5S,6S)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methyl]oxan-3-ol
CID 101252030
(3S,4S,6S)-4,6-dimethyl-5-phenylmethoxy-2-(phenylmethoxymethyl)oxan-3-ol
CID 126550257
(3S,4R,5R,6R)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 10950430
(2S,3R,4S,5S,6S)-4,5-bis(phenylmethoxy)-6-(phenylmethoxymethyl)oxane-2,3-diol
CID 123970736
(2R,3R,4S,5R)-2,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-3-ol
CID 90477385
(2S,4R,5S)-2,3-dimethyl-5-phenylmethoxy-6-(phenylmethoxymethyl)oxan-4-ol
CID 91212823
(3R,4S,5R,6R)-2-chloro-2-methyl-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxane
CID 58018263
(4S,6R)-2-methyl-5-phenylmethoxy-4,6-bis(phenylmethoxymethyl)-1,3-dioxane-2-carbonitrile
CID 11294426

Frequently Asked Questions

What is the IUPAC name of (6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol?
The IUPAC name of (6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol (CID 101011347) is (6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol.
What is the SMILES notation for (6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol?
The canonical SMILES for (6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol is CC1(C)CC2(C1)O[C@H](COCc1ccccc1)[C@@H](O)[C@H](OCc1ccccc1)[C@H]2O.
What is the InChIKey of (6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol?
The InChIKey is VUDAORLTRUVGQN-BXXSPATCSA-N. The full InChI is InChI=1S/C25H32O5/c1-24(2)16-25(17-24)23(27)22(29-14-19-11-7-4-8-12-19)21(26)20(30-25)15-28-13-18-9-5-3-6-10-18/h3-12,20-23,26-27H,13-17H2,1-2H3/t20-,21-,22+,23-/m1/s1.
What are the key properties of (6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol?
(6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol has a molecular weight of 412.53 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R,8S,9R)-2,2-dimethyl-8-phenylmethoxy-6-(phenylmethoxymethyl)-5-oxaspiro[3.5]nonane-7,9-diol is sourced from PubChem (CID 101011347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).