(1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane

C32H36O7 — CID 11060496

IUPAC(1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H](OCc4ccccc4)[C@H](COCc4ccccc4)CO[C@]3(OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C32H36O7/c1-31(2)38-29-30(39-31)37-28-27(34-19-24-14-8-4-9-15-24)26(21-33-18-23-12-6-3-7-13-23)22-36-32(28,29)35-20-25-16-10-5-11-17-25/h3-17,26-30H,18-22H2,1-2H3/t26-,27-,28-,29+,30-,32+/m1/s1
InChIKeyUQFWNVJSLVHHIK-HEVXCPBESA-N
MW532.63 g/mol
LogP5.22
Rot. Bonds10

About (1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane

(1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane (PubChem CID 11060496) has the molecular formula C32H36O7 and a molecular weight of 532.63 g/mol. Its IUPAC name is (1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane.

Molecular Properties

Compound Name(1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane
PubChem CID11060496
Molecular FormulaC32H36O7
Molecular Weight532.63 g/mol
Exact Mass532.25
IUPAC Name(1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane
SMILESCC1(C)O[C@H]2O[C@@H]3[C@H](OCc4ccccc4)[C@H](COCc4ccccc4)CO[C@]3(OCc3ccccc3)[C@H]2O1
InChIInChI=1S/C32H36O7/c1-31(2)38-29-30(39-31)37-28-27(34-19-24-14-8-4-9-15-24)26(21-33-18-23-12-6-3-7-13-23)22-36-32(28,29)35-20-25-16-10-5-11-17-25/h3-17,26-30H,18-22H2,1-2H3/t26-,27-,28-,29+,30-,32+/m1/s1
InChIKeyUQFWNVJSLVHHIK-HEVXCPBESA-N
XLogP5.22
TPSA64.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.63
LogP ≤ 55.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze (1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane with MolForge

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Related Compounds

(3aS,5R,6S)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 59426783
[(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-5-(phenylmethoxymethyl)-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxol-6-yl]methyl methanesulfonate
CID 11477122
(3aR,5R,6R,6aR)-2,2-dimethyl-5-(phenylmethoxymethyl)spiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-2'-one
CID 101001366
(1S,2R,6R,7S,9R)-9-methoxy-4,4-dimethyl-1-phenylmethoxy-3,5,8,10-tetraoxatricyclo[5.2.2.02,6]undecane
CID 98391257
(3aR,5S,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydro(2,3,4,5-13C4)furano[2,3-d](4,5-13C2)[1,3]dioxole-5-carbaldehyde
CID 11022391
(1R,2R,6R,8R,11R)-1,4,4-trimethyl-11-phenylmethoxy-3,5,7,13-tetraoxatricyclo[6.5.0.02,6]tridec-9-ene
CID 15545581
(3aR,4aR,5R,8aR,8bR)-2,2-dimethyl-8a-phenylmethoxy-4a,5,6,8b-tetrahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-5-ol
CID 102281391
2,2-dimethyl-5-phenylmethoxy-4a,5,6,7,8,8b-hexahydro-3aH-[1,3]dioxolo[4,5-b][1]benzofuran-7,8a-diol
CID 123148707
(3aR,5S,6S,6aR)-2,2-dimethyl-5-[(2R)-(313C)oxiran-2-yl]-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 11220088
(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
5-[(4-methoxyphenyl)methoxymethyl]-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole
CID 73096039
(3aR,5R,6R,6aR)-5-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-6-(1,3-dioxolan-2-ylmethyl)-2,2-dimethyl-6-phenylmethoxy-5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole
CID 101027808

Frequently Asked Questions

What is the IUPAC name of (1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane?
The IUPAC name of (1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane (CID 11060496) is (1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane.
What is the SMILES notation for (1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane?
The canonical SMILES for (1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane is CC1(C)O[C@H]2O[C@@H]3[C@H](OCc4ccccc4)[C@H](COCc4ccccc4)CO[C@]3(OCc3ccccc3)[C@H]2O1.
What is the InChIKey of (1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane?
The InChIKey is UQFWNVJSLVHHIK-HEVXCPBESA-N. The full InChI is InChI=1S/C32H36O7/c1-31(2)38-29-30(39-31)37-28-27(34-19-24-14-8-4-9-15-24)26(21-33-18-23-12-6-3-7-13-23)22-36-32(28,29)35-20-25-16-10-5-11-17-25/h3-17,26-30H,18-22H2,1-2H3/t26-,27-,28-,29+,30-,32+/m1/s1.
What are the key properties of (1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane?
(1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane has a molecular weight of 532.63 g/mol, XLogP of 5.22, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,6R,8R,9R,10R)-4,4-dimethyl-1,9-bis(phenylmethoxy)-10-(phenylmethoxymethyl)-3,5,7,12-tetraoxatricyclo[6.4.0.02,6]dodecane is sourced from PubChem (CID 11060496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).