[(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol

C23H26O4 — CID 10021813

IUPAC[(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol
SMILESOC[C@H]1[C@@H]2O[C@@H]2[C@@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]21
InChIInChI=1S/C23H26O4/c24-12-18-20-17(21-22(18)27-21)11-19(25-13-15-7-3-1-4-8-15)23(20)26-14-16-9-5-2-6-10-16/h1-10,17-24H,11-14H2/t17-,18-,19-,20+,21-,22+,23-/m1/s1
InChIKeyHKHAKJGWFCMJSM-IISWQVLISA-N
MW366.46 g/mol
LogP3.18
Rot. Bonds7

About [(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol

[(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol (PubChem CID 10021813) has the molecular formula C23H26O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is [(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol.

Molecular Properties

Compound Name[(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol
PubChem CID10021813
Molecular FormulaC23H26O4
Molecular Weight366.46 g/mol
Exact Mass366.18
IUPAC Name[(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol
SMILESOC[C@H]1[C@@H]2O[C@@H]2[C@@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]21
InChIInChI=1S/C23H26O4/c24-12-18-20-17(21-22(18)27-21)11-19(25-13-15-7-3-1-4-8-15)23(20)26-14-16-9-5-2-6-10-16/h1-10,17-24H,11-14H2/t17-,18-,19-,20+,21-,22+,23-/m1/s1
InChIKeyHKHAKJGWFCMJSM-IISWQVLISA-N
XLogP3.18
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze [(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol with MolForge

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Related Compounds

(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-6-oxabicyclo[3.1.0]hexane
CID 15567135
[(1S,2S,3R,4S)-2,3,4-tris(phenylmethoxy)cyclopentyl]methanol
CID 23245876
(2S,3S,4R,6S)-6-methyl-3,4-bis(phenylmethoxy)oxan-2-ol
CID 10042151
(5S)-6-methyl-4,5-bis(phenylmethoxy)oxan-2-ol
CID 126612131
(1R,2S,3S,4R,6R)-2,3,4,6-tetrakis(phenylmethoxy)cyclohexan-1-ol
CID 11756568
[(2R,3R,4S,5R)-5-(bromomethyl)-3,4-bis(phenylmethoxy)oxolan-2-yl]methanol
CID 13009797
(3R,4R,5S,6R)-3,6-bis(hydroxymethyl)-5-phenylmethoxyoxane-2,4-diol
CID 15235478
(1S,2R,4S,5R)-2,4-bis(phenylmethoxy)-3-(phenylmethoxymethyl)-6-oxabicyclo[3.1.0]hexane
CID 10811839
[2,3,4,5,6-pentakis(phenylmethoxy)cyclohexyl]oxymethylbenzene
CID 10747453
[(2R,3S,4S,5R)-6-fluoro-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 11576051
[(2R,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]methanol
CID 175374479
[(2S,3S,4R,5S,6S)-6-methyl-3,4,5-tris(phenylmethoxy)oxan-2-yl]methanol
CID 170405483

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol?
The IUPAC name of [(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol (CID 10021813) is [(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol.
What is the SMILES notation for [(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol?
The canonical SMILES for [(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol is OC[C@H]1[C@@H]2O[C@@H]2[C@@H]2C[C@@H](OCc3ccccc3)[C@@H](OCc3ccccc3)[C@@H]21.
What is the InChIKey of [(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol?
The InChIKey is HKHAKJGWFCMJSM-IISWQVLISA-N. The full InChI is InChI=1S/C23H26O4/c24-12-18-20-17(21-22(18)27-21)11-19(25-13-15-7-3-1-4-8-15)23(20)26-14-16-9-5-2-6-10-16/h1-10,17-24H,11-14H2/t17-,18-,19-,20+,21-,22+,23-/m1/s1.
What are the key properties of [(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol?
[(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol has a molecular weight of 366.46 g/mol, XLogP of 3.18, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4S,5S,6S,7S,8R)-7,8-bis(phenylmethoxy)-3-oxatricyclo[4.3.0.02,4]nonan-5-yl]methanol is sourced from PubChem (CID 10021813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).