(3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal

C20H26O6 — CID 134961158

IUPAC(3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal
SMILESCC1(C)O[C@H]2OC([C@@H](CC=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C20H26O6/c1-19(2)23-15-14(13(10-11-21)12-8-6-5-7-9-12)22-18-17(16(15)24-19)25-20(3,4)26-18/h5-9,11,13-18H,10H2,1-4H3/t13-,14?,15-,16-,17+,18+/m0/s1
InChIKeyBUTLGAQPGHMHSK-AZIQFTTNSA-N
MW362.42 g/mol
LogP2.76
Rot. Bonds4

About (3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal

(3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal (PubChem CID 134961158) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is (3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal.

Molecular Properties

Compound Name(3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal
PubChem CID134961158
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal
SMILESCC1(C)O[C@H]2OC([C@@H](CC=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1
InChIInChI=1S/C20H26O6/c1-19(2)23-15-14(13(10-11-21)12-8-6-5-7-9-12)22-18-17(16(15)24-19)25-20(3,4)26-18/h5-9,11,13-18H,10H2,1-4H3/t13-,14?,15-,16-,17+,18+/m0/s1
InChIKeyBUTLGAQPGHMHSK-AZIQFTTNSA-N
XLogP2.76
TPSA63.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze (3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal?
The IUPAC name of (3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal (CID 134961158) is (3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal.
What is the SMILES notation for (3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal?
The canonical SMILES for (3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal is CC1(C)O[C@H]2OC([C@@H](CC=O)c3ccccc3)[C@@H]3OC(C)(C)O[C@@H]3[C@H]2O1.
What is the InChIKey of (3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal?
The InChIKey is BUTLGAQPGHMHSK-AZIQFTTNSA-N. The full InChI is InChI=1S/C20H26O6/c1-19(2)23-15-14(13(10-11-21)12-8-6-5-7-9-12)22-18-17(16(15)24-19)25-20(3,4)26-18/h5-9,11,13-18H,10H2,1-4H3/t13-,14?,15-,16-,17+,18+/m0/s1.
What are the key properties of (3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal?
(3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal has a molecular weight of 362.42 g/mol, XLogP of 2.76, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-phenyl-3-[(1S,2R,6R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]propanal is sourced from PubChem (CID 134961158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).