(3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole

C35H35NO4 — CID 134833205

IUPAC(3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
SMILESc1ccc(COCC2=C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]3[C@@H]2CON3Cc2ccccc2)cc1
InChIInChI=1S/C35H35NO4/c1-5-13-27(14-6-1)21-36-33-31(26-40-36)32(25-37-22-28-15-7-2-8-16-28)34(38-23-29-17-9-3-10-18-29)35(33)39-24-30-19-11-4-12-20-30/h1-20,31,33,35H,21-26H2/t31-,33-,35+/m1/s1
InChIKeyPLRMDKSLCVFLNW-LLMATUJJSA-N
MW533.67 g/mol
LogP6.71
Rot. Bonds12

About (3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole

(3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole (PubChem CID 134833205) has the molecular formula C35H35NO4 and a molecular weight of 533.67 g/mol. Its IUPAC name is (3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole.

Molecular Properties

Compound Name(3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
PubChem CID134833205
Molecular FormulaC35H35NO4
Molecular Weight533.67 g/mol
Exact Mass533.26
IUPAC Name(3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
SMILESc1ccc(COCC2=C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]3[C@@H]2CON3Cc2ccccc2)cc1
InChIInChI=1S/C35H35NO4/c1-5-13-27(14-6-1)21-36-33-31(26-40-36)32(25-37-22-28-15-7-2-8-16-28)34(38-23-29-17-9-3-10-18-29)35(33)39-24-30-19-11-4-12-20-30/h1-20,31,33,35H,21-26H2/t31-,33-,35+/m1/s1
InChIKeyPLRMDKSLCVFLNW-LLMATUJJSA-N
XLogP6.71
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1-Benzyl-3,4,5-tris(benzyloxy)-2-piperidinyl)methanol
CID 364050
(3S,4S)-1,1-dibenzyl-3,4-bis(phenylmethoxy)pyrrolidin-1-ium
CID 135012133
(6S,7R,8S)-5-benzyl-7,8-bis(phenylmethoxy)-6-(phenylmethoxymethyl)-2-oxa-5-azabicyclo[2.2.2]octane
CID 391868
(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)-5-prop-2-enylpyrrolidine
CID 11082041
(2R,3R,4R,5R)-1-hydroxy-3,4-bis(phenylmethoxy)-2,5-bis(phenylmethoxymethyl)pyrrolidine
CID 24899626
(2R,3R,4R)-1-benzyl-3,4-bis(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 25207865
(3S)-2-benzyl-3-[(4R,5S)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-1,3-dioxolan-4-yl]-4-phenylmethoxy-3,6-dihydrooxazine
CID 25209237
(2R,3R,4R,5R)-1-hydroxy-3,4,5-tris(phenylmethoxy)-2-(phenylmethoxymethyl)piperidine
CID 25229417
N-benzyl-N-[(2R,3S,4R,5S)-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)oxolan-2-yl]hydroxylamine
CID 101165637
2-[(2R,3R,4R,5R)-1-benzyl-3,4-bis(phenylmethoxy)-5-(phenylmethoxymethyl)pyrrolidin-2-yl]ethanol
CID 101249021
(3aS,4S,5S,6S,6aS)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,4,5,6,6a-hexahydrocyclopenta[c][1,2]oxazole
CID 101504422
(5S,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,5,6,6a-tetrahydrocyclopenta[c][1,2]oxazole
CID 101504423

Frequently Asked Questions

What is the IUPAC name of (3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole?
The IUPAC name of (3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole (CID 134833205) is (3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole.
What is the SMILES notation for (3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole?
The canonical SMILES for (3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole is c1ccc(COCC2=C(OCc3ccccc3)[C@@H](OCc3ccccc3)[C@H]3[C@@H]2CON3Cc2ccccc2)cc1.
What is the InChIKey of (3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole?
The InChIKey is PLRMDKSLCVFLNW-LLMATUJJSA-N. The full InChI is InChI=1S/C35H35NO4/c1-5-13-27(14-6-1)21-36-33-31(26-40-36)32(25-37-22-28-15-7-2-8-16-28)34(38-23-29-17-9-3-10-18-29)35(33)39-24-30-19-11-4-12-20-30/h1-20,31,33,35H,21-26H2/t31-,33-,35+/m1/s1.
What are the key properties of (3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole?
(3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole has a molecular weight of 533.67 g/mol, XLogP of 6.71, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,6S,6aR)-1-benzyl-5,6-bis(phenylmethoxy)-4-(phenylmethoxymethyl)-3,3a,6,6a-tetrahydrocyclopenta[c][1,2]oxazole is sourced from PubChem (CID 134833205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).