(5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol

C25H30O6 — CID 71818496

IUPAC(5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
SMILESCCCCC12OC3[C@H](OCc4ccccc4)[C@H](O1)C(O)[C@H](O2)[C@H]3OCc1ccccc1
InChIInChI=1S/C25H30O6/c1-2-3-14-25-29-20-19(26)21(30-25)23(28-16-18-12-8-5-9-13-18)24(31-25)22(20)27-15-17-10-6-4-7-11-17/h4-13,19-24,26H,2-3,14-16H2,1H3/t19?,20-,21+,22-,23-,24?,25?/m1/s1
InChIKeyLOPTUDBYTUSGAQ-WPFIQBIRSA-N
MW426.51 g/mol
LogP3.56
Rot. Bonds9

About (5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol

(5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol (PubChem CID 71818496) has the molecular formula C25H30O6 and a molecular weight of 426.51 g/mol. Its IUPAC name is (5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol.

Molecular Properties

Compound Name(5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
PubChem CID71818496
Molecular FormulaC25H30O6
Molecular Weight426.51 g/mol
Exact Mass426.20
IUPAC Name(5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
SMILESCCCCC12OC3[C@H](OCc4ccccc4)[C@H](O1)C(O)[C@H](O2)[C@H]3OCc1ccccc1
InChIInChI=1S/C25H30O6/c1-2-3-14-25-29-20-19(26)21(30-25)23(28-16-18-12-8-5-9-13-18)24(31-25)22(20)27-15-17-10-6-4-7-11-17/h4-13,19-24,26H,2-3,14-16H2,1H3/t19?,20-,21+,22-,23-,24?,25?/m1/s1
InChIKeyLOPTUDBYTUSGAQ-WPFIQBIRSA-N
XLogP3.56
TPSA66.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1R,5R,6R,7S,8S,9S)-3-butyl-8-[tert-butyl(dimethyl)silyl]oxy-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 102036233
3-phenyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol
CID 73048472
(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
(1R,3S,4S,6S)-2-pentyl-4,6-bis(phenylmethoxy)cyclohexane-1,2,3,5-tetrol
CID 46854914
(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
(1S,5R,6S,8S)-9-phenylmethoxy-2,4,10-trioxatricyclo[3.3.1.13,7]decane-6,8-diol
CID 101371356
(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
(4R,5S,6S,7aS)-2,2-dimethyl-4,6-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-5-ol
CID 146032402
(3aS,4S,5S,6R,7S,7aR)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxol-4-ol
CID 14375665
(1S,2S,3S,4R,5R,6S)-2-(butylamino)-3,4,5,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11734665
(2S,3S,5S)-2,6-dimethyl-4-phenylmethoxyoxane-3,5-diol
CID 167585367

Frequently Asked Questions

What is the IUPAC name of (5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol?
The IUPAC name of (5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol (CID 71818496) is (5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol.
What is the SMILES notation for (5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol?
The canonical SMILES for (5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol is CCCCC12OC3[C@H](OCc4ccccc4)[C@H](O1)C(O)[C@H](O2)[C@H]3OCc1ccccc1.
What is the InChIKey of (5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol?
The InChIKey is LOPTUDBYTUSGAQ-WPFIQBIRSA-N. The full InChI is InChI=1S/C25H30O6/c1-2-3-14-25-29-20-19(26)21(30-25)23(28-16-18-12-8-5-9-13-18)24(31-25)22(20)27-15-17-10-6-4-7-11-17/h4-13,19-24,26H,2-3,14-16H2,1H3/t19?,20-,21+,22-,23-,24?,25?/m1/s1.
What are the key properties of (5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol?
(5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol has a molecular weight of 426.51 g/mol, XLogP of 3.56, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,7S,8R,9R)-3-butyl-8,9-bis(phenylmethoxy)-2,4,10-trioxatricyclo[3.3.1.13,7]decan-6-ol is sourced from PubChem (CID 71818496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).