[(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate

C27H30O8 — CID 26470268

IUPAC[(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](OC(=O)c1ccccc1)[C@@]1(C)OC(C)(C)O[C@H]1[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C27H30O8/c1-25(2)32-18-19(30-23(28)16-12-8-6-9-13-16)22-27(5,35-26(3,4)34-22)21(20(18)33-25)31-24(29)17-14-10-7-11-15-17/h6-15,18-22H,1-5H3/t18-,19-,20-,21-,22+,27-/m1/s1
InChIKeyHCFCPKSQIIJGDM-ZPDPBUHRSA-N
MW482.53 g/mol
LogP3.88
Rot. Bonds4

About [(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate

[(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate (PubChem CID 26470268) has the molecular formula C27H30O8 and a molecular weight of 482.53 g/mol. Its IUPAC name is [(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate.

Molecular Properties

Compound Name[(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
PubChem CID26470268
Molecular FormulaC27H30O8
Molecular Weight482.53 g/mol
Exact Mass482.19
IUPAC Name[(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@@H](OC(=O)c1ccccc1)[C@@]1(C)OC(C)(C)O[C@H]1[C@@H]2OC(=O)c1ccccc1
InChIInChI=1S/C27H30O8/c1-25(2)32-18-19(30-23(28)16-12-8-6-9-13-16)22-27(5,35-26(3,4)34-22)21(20(18)33-25)31-24(29)17-14-10-7-11-15-17/h6-15,18-22H,1-5H3/t18-,19-,20-,21-,22+,27-/m1/s1
InChIKeyHCFCPKSQIIJGDM-ZPDPBUHRSA-N
XLogP3.88
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.53
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate with MolForge

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Related Compounds

[(1S,2S,6S,7S,8S,9R)-8-benzoyloxy-4,4,11,11-tetramethyl-3,5,10,12-tetraoxatricyclo[7.3.0.02,6]dodecan-7-yl] benzoate
CID 101174582
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
[(1S,3R,7R,9S)-5,5,11,11-tetramethyl-8-oxo-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184890
[(3aR,4R,6S,7S,7aR)-4-methoxy-2,2,6-trimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-7-yl] benzoate
CID 57220921
[(1R,2S,6S,7R,8S)-4,4-dimethyl-3,5,9,11-tetraoxatricyclo[6.2.1.02,6]undecan-7-yl] benzoate
CID 23327283
[(3aR,4R,5R,7aR)-4-benzoyloxy-2,2,7-trimethyl-3a,4,5,7a-tetrahydro-1,3-benzodioxol-5-yl] benzoate
CID 11567702
(10-benzoyloxy-1,8-dimethyl-11-oxatricyclo[6.2.1.02,7]undecan-9-yl) benzoate
CID 170674047
[(3aR,5R,6S,6aR)-5-cyano-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-6-yl] benzoate
CID 11392114
[(1'R,4R,6R)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl] benzoate
CID 174024004
[(1'S,4R,6aS)-6-methoxy-2,2-dimethylspiro[6,6a-dihydro-3aH-furo[3,4-d][1,3]dioxole-4,2'-cyclopropane]-1'-yl] benzoate
CID 164935219
[(3aR,4S,6R,6aS)-6-acetyloxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl] benzoate
CID 11771621
[(3aR,4S,7S,7aR)-7-hydroxy-2,2-dimethyl-3a,4,7,7a-tetrahydro-1,3-benzodioxol-4-yl] benzoate
CID 11173791

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate?
The IUPAC name of [(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate (CID 26470268) is [(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate.
What is the SMILES notation for [(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate?
The canonical SMILES for [(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate is CC1(C)O[C@H]2[C@@H](O1)[C@@H](OC(=O)c1ccccc1)[C@@]1(C)OC(C)(C)O[C@H]1[C@@H]2OC(=O)c1ccccc1.
What is the InChIKey of [(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate?
The InChIKey is HCFCPKSQIIJGDM-ZPDPBUHRSA-N. The full InChI is InChI=1S/C27H30O8/c1-25(2)32-18-19(30-23(28)16-12-8-6-9-13-16)22-27(5,35-26(3,4)34-22)21(20(18)33-25)31-24(29)17-14-10-7-11-15-17/h6-15,18-22H,1-5H3/t18-,19-,20-,21-,22+,27-/m1/s1.
What are the key properties of [(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate?
[(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate has a molecular weight of 482.53 g/mol, XLogP of 3.88, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,7S,8R,9R)-8-benzoyloxy-5,5,7,11,11-pentamethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate is sourced from PubChem (CID 26470268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).