(1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol

C32H38O6 — CID 46855657

IUPAC(1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol
SMILESCC(C)(C)CC1(O)[C@@H]2OC(c3ccccc3)O[C@H]1[C@@H](OCc1ccccc1)C(O)[C@H]2OCc1ccccc1
InChIInChI=1S/C32H38O6/c1-31(2,3)21-32(34)28-26(35-19-22-13-7-4-8-14-22)25(33)27(36-20-23-15-9-5-10-16-23)29(32)38-30(37-28)24-17-11-6-12-18-24/h4-18,25-30,33-34H,19-21H2,1-3H3/t25?,26-,27+,28-,29+,30?,32?
InChIKeyVYZJVOCZYUHWQC-JEYBRXJWSA-N
MW518.65 g/mol
LogP5.18
Rot. Bonds8

About (1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol

(1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol (PubChem CID 46855657) has the molecular formula C32H38O6 and a molecular weight of 518.65 g/mol. Its IUPAC name is (1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol.

Molecular Properties

Compound Name(1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol
PubChem CID46855657
Molecular FormulaC32H38O6
Molecular Weight518.65 g/mol
Exact Mass518.27
IUPAC Name(1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol
SMILESCC(C)(C)CC1(O)[C@@H]2OC(c3ccccc3)O[C@H]1[C@@H](OCc1ccccc1)C(O)[C@H]2OCc1ccccc1
InChIInChI=1S/C32H38O6/c1-31(2,3)21-32(34)28-26(35-19-22-13-7-4-8-14-22)25(33)27(36-20-23-15-9-5-10-16-23)29(32)38-30(37-28)24-17-11-6-12-18-24/h4-18,25-30,33-34H,19-21H2,1-3H3/t25?,26-,27+,28-,29+,30?,32?
InChIKeyVYZJVOCZYUHWQC-JEYBRXJWSA-N
XLogP5.18
TPSA77.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.65
LogP ≤ 55.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(1R,2S,3R,4S,5S,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 6548176
(1S,2R,3R,4S,5R,6R)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 101254496
(1S,2S,3R,4S,5R,6S)-3,5,6-tris(phenylmethoxy)cyclohexane-1,2,4-triol
CID 10671261
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367
(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
(2S,3S,5R,6R)-4-phenylmethoxyoxane-2,3,5,6-tetrol
CID 131023997
(4aR,6S,7R,8S,8aR)-6-ethyl-2-phenyl-7,8-bis(phenylmethoxy)-4a,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-6-ol
CID 101067634
6-methyl-2-phenyl-4-phenylmethoxy-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-ol
CID 18534442
(1S,5R,6S,8S)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 101371356
(2R,3S,4S,5R,6R)-2-methyl-3,5,6-tris(phenylmethoxy)oxan-4-ol
CID 11080578
(1S,3R,4R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 59435860
(1S,2S,3R,4R,5R,6R)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexane-1,2-diol
CID 102195211

Frequently Asked Questions

What is the IUPAC name of (1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol?
The IUPAC name of (1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol (CID 46855657) is (1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol.
What is the SMILES notation for (1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol?
The canonical SMILES for (1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol is CC(C)(C)CC1(O)[C@@H]2OC(c3ccccc3)O[C@H]1[C@@H](OCc1ccccc1)C(O)[C@H]2OCc1ccccc1.
What is the InChIKey of (1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol?
The InChIKey is VYZJVOCZYUHWQC-JEYBRXJWSA-N. The full InChI is InChI=1S/C32H38O6/c1-31(2,3)21-32(34)28-26(35-19-22-13-7-4-8-14-22)25(33)27(36-20-23-15-9-5-10-16-23)29(32)38-30(37-28)24-17-11-6-12-18-24/h4-18,25-30,33-34H,19-21H2,1-3H3/t25?,26-,27+,28-,29+,30?,32?.
What are the key properties of (1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol?
(1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol has a molecular weight of 518.65 g/mol, XLogP of 5.18, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6R,8S)-9-(2,2-dimethylpropyl)-3-phenyl-6,8-bis(phenylmethoxy)-2,4-dioxabicyclo[3.3.1]nonane-7,9-diol is sourced from PubChem (CID 46855657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).