4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol

C27H42O4 — CID 50898616

IUPAC4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol
SMILESCC(C)CC(O)(CC(C)C)[C@@H]1/C=C\C=C(\CO)C2=C3[C@H]1CCCC[C@@]31OC(C)(C)O[C@@H]21
InChIInChI=1S/C27H42O4/c1-17(2)14-26(29,15-18(3)4)21-12-9-10-19(16-28)22-23-20(21)11-7-8-13-27(23)24(22)30-25(5,6)31-27/h9-10,12,17-18,20-21,24,28-29H,7-8,11,13-16H2,1-6H3/b12-9-,19-10-/t20-,21+,24-,27+/m0/s1
InChIKeyJCUHAJLSUYDIDE-HPOFZDLUSA-N
MW430.63 g/mol
LogP5.31
Rot. Bonds6

About 4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol

4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol (PubChem CID 50898616) has the molecular formula C27H42O4 and a molecular weight of 430.63 g/mol. Its IUPAC name is 4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol.

Molecular Properties

Compound Name4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol
PubChem CID50898616
Molecular FormulaC27H42O4
Molecular Weight430.63 g/mol
Exact Mass430.31
IUPAC Name4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol
SMILESCC(C)CC(O)(CC(C)C)[C@@H]1/C=C\C=C(\CO)C2=C3[C@H]1CCCC[C@@]31OC(C)(C)O[C@@H]21
InChIInChI=1S/C27H42O4/c1-17(2)14-26(29,15-18(3)4)21-12-9-10-19(16-28)22-23-20(21)11-7-8-13-27(23)24(22)30-25(5,6)31-27/h9-10,12,17-18,20-21,24,28-29H,7-8,11,13-16H2,1-6H3/b12-9-,19-10-/t20-,21+,24-,27+/m0/s1
InChIKeyJCUHAJLSUYDIDE-HPOFZDLUSA-N
XLogP5.31
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.63
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol?
The IUPAC name of 4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol (CID 50898616) is 4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol.
What is the SMILES notation for 4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol?
The canonical SMILES for 4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol is CC(C)CC(O)(CC(C)C)[C@@H]1/C=C\C=C(\CO)C2=C3[C@H]1CCCC[C@@]31OC(C)(C)O[C@@H]21.
What is the InChIKey of 4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol?
The InChIKey is JCUHAJLSUYDIDE-HPOFZDLUSA-N. The full InChI is InChI=1S/C27H42O4/c1-17(2)14-26(29,15-18(3)4)21-12-9-10-19(16-28)22-23-20(21)11-7-8-13-27(23)24(22)30-25(5,6)31-27/h9-10,12,17-18,20-21,24,28-29H,7-8,11,13-16H2,1-6H3/b12-9-,19-10-/t20-,21+,24-,27+/m0/s1.
What are the key properties of 4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol?
4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol has a molecular weight of 430.63 g/mol, XLogP of 5.31, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6R,11S,12R,13Z,15E)-16-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[9.5.1.02,6.06,17]heptadeca-1(17),13,15-trien-12-yl]-2,6-dimethylheptan-4-ol is sourced from PubChem (CID 50898616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).