2-[(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]propan-2-ol

C21H30O4 — CID 52948218

IUPAC2-[(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]propan-2-ol
SMILESCC1(C)O[C@H]2C3=C4[C@@H](CCCC[C@@]42O1)[C@H](C(C)(C)O)/C=C\C=C/3CO
InChIInChI=1S/C21H30O4/c1-19(2,23)15-10-7-8-13(12-22)16-17-14(15)9-5-6-11-21(17)18(16)24-20(3,4)25-21/h7-8,10,14-15,18,22-23H,5-6,9,11-12H2,1-4H3/b10-7-,13-8-/t14-,15+,18-,21+/m0/s1
InChIKeyLIGGRLFNMCLSSU-XSGWELSISA-N
MW346.47 g/mol
LogP3.25
Rot. Bonds2

About 2-[(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]propan-2-ol

2-[(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]propan-2-ol (PubChem CID 52948218) has the molecular formula C21H30O4 and a molecular weight of 346.47 g/mol. Its IUPAC name is 2-[(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]propan-2-ol.

Molecular Properties

Compound Name2-[(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]propan-2-ol
PubChem CID52948218
Molecular FormulaC21H30O4
Molecular Weight346.47 g/mol
Exact Mass346.21
IUPAC Name2-[(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]propan-2-ol
SMILESCC1(C)O[C@H]2C3=C4[C@@H](CCCC[C@@]42O1)[C@H](C(C)(C)O)/C=C\C=C/3CO
InChIInChI=1S/C21H30O4/c1-19(2,23)15-10-7-8-13(12-22)16-17-14(15)9-5-6-11-21(17)18(16)24-20(3,4)25-21/h7-8,10,14-15,18,22-23H,5-6,9,11-12H2,1-4H3/b10-7-,13-8-/t14-,15+,18-,21+/m0/s1
InChIKeyLIGGRLFNMCLSSU-XSGWELSISA-N
XLogP3.25
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.47
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(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]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(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]propan-2-ol?
The IUPAC name of 2-[(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]propan-2-ol (CID 52948218) is 2-[(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]propan-2-ol.
What is the SMILES notation for 2-[(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]propan-2-ol?
The canonical SMILES for 2-[(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]propan-2-ol is CC1(C)O[C@H]2C3=C4[C@@H](CCCC[C@@]42O1)[C@H](C(C)(C)O)/C=C\C=C/3CO.
What is the InChIKey of 2-[(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]propan-2-ol?
The InChIKey is LIGGRLFNMCLSSU-XSGWELSISA-N. The full InChI is InChI=1S/C21H30O4/c1-19(2,23)15-10-7-8-13(12-22)16-17-14(15)9-5-6-11-21(17)18(16)24-20(3,4)25-21/h7-8,10,14-15,18,22-23H,5-6,9,11-12H2,1-4H3/b10-7-,13-8-/t14-,15+,18-,21+/m0/s1.
What are the key properties of 2-[(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]propan-2-ol?
2-[(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]propan-2-ol has a molecular weight of 346.47 g/mol, XLogP of 3.25, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(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]propan-2-ol is sourced from PubChem (CID 52948218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).