4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

C18H24O6 — CID 123547448

IUPAC4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCC1OC2C(OCc3ccccc3)OC3COC(C)(C)OC3C2O1
InChIInChI=1S/C18H24O6/c1-11-21-15-14-13(10-20-18(2,3)24-14)23-17(16(15)22-11)19-9-12-7-5-4-6-8-12/h4-8,11,13-17H,9-10H2,1-3H3
InChIKeyNDJJYZRJLRNSGS-UHFFFAOYSA-N
MW336.38 g/mol
LogP2.21
Rot. Bonds3

About 4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane

4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (PubChem CID 123547448) has the molecular formula C18H24O6 and a molecular weight of 336.38 g/mol. Its IUPAC name is 4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.

Molecular Properties

Compound Name4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
PubChem CID123547448
Molecular FormulaC18H24O6
Molecular Weight336.38 g/mol
Exact Mass336.16
IUPAC Name4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane
SMILESCC1OC2C(OCc3ccccc3)OC3COC(C)(C)OC3C2O1
InChIInChI=1S/C18H24O6/c1-11-21-15-14-13(10-20-18(2,3)24-14)23-17(16(15)22-11)19-9-12-7-5-4-6-8-12/h4-8,11,13-17H,9-10H2,1-3H3
InChIKeyNDJJYZRJLRNSGS-UHFFFAOYSA-N
XLogP2.21
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.38
LogP ≤ 52.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane with MolForge

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Related Compounds

(4aR,7R,8S,8aR)-2,2-dimethyl-6,7,8-tris(phenylmethoxy)-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxine
CID 166514231
7-amino-2,2-dimethyl-6-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 12840404
(8S,8aR)-2,2-dimethyl-8-phenylmethoxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-ol
CID 66677124
(3aR,6aR)-5-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 45048567
(4aR,6S,7R,8S,8aR)-2,2-dimethyl-7-phenylmethoxy-6-[(2R,3R,4S,5R,6R)-4,5,6-tris(phenylmethoxy)-2-(phenylmethoxymethyl)oxan-3-yl]oxy-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-8-ol
CID 10952926
(1S,2S,4S,5S,7S)-7-phenylmethoxy-3,6,8-trioxatricyclo[3.2.2.02,4]nonane
CID 23351831
(3aS,5R,6R,6aR)-5-(2,2-dimethyl-1,3-dioxolan-4-yl)-2,2,3a-trimethyl-6-phenylmethoxy-6,6a-dihydro-5H-furo[2,3-d][1,3]dioxole
CID 134366274
N-[(4aR,6R,7R,8S,8aR)-7-hydroxy-2,2-dimethyl-6,8-bis(phenylmethoxy)-4a,6,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxin-7-yl]acetamide
CID 54169412
(2E)-2-[(4aR,6S,8R,8aS)-6-methoxy-2,2-dimethyl-8-phenylmethoxy-4,4a,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-7-ylidene]ethanol
CID 11046334
[(4R,6R)-2,2-dimethyl-4-phenylmethoxy-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 59975529
(3aS,6S,7aS)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 59491267
(3aR,6S,7S)-2,2,5-trimethyl-6,7-bis(phenylmethoxy)-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran
CID 70841952

Frequently Asked Questions

What is the IUPAC name of 4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The IUPAC name of 4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane (CID 123547448) is 4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane.
What is the SMILES notation for 4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The canonical SMILES for 4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is CC1OC2C(OCc3ccccc3)OC3COC(C)(C)OC3C2O1.
What is the InChIKey of 4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
The InChIKey is NDJJYZRJLRNSGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24O6/c1-11-21-15-14-13(10-20-18(2,3)24-14)23-17(16(15)22-11)19-9-12-7-5-4-6-8-12/h4-8,11,13-17H,9-10H2,1-3H3.
What are the key properties of 4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane?
4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane has a molecular weight of 336.38 g/mol, XLogP of 2.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4,12,12-trimethyl-7-phenylmethoxy-3,5,8,11,13-pentaoxatricyclo[7.4.0.02,6]tridecane is sourced from PubChem (CID 123547448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).