1-[(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]cyclohexan-1-ol

C24H34O4 — CID 52940881

IUPAC1-[(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]cyclohexan-1-ol
SMILESCC1(C)O[C@H]2C3=C4[C@@H](CCCC[C@@]42O1)[C@H](C1(O)CCCCC1)/C=C\C=C/3CO
InChIInChI=1S/C24H34O4/c1-22(2)27-21-19-16(15-25)9-8-11-18(23(26)12-5-3-6-13-23)17-10-4-7-14-24(21,28-22)20(17)19/h8-9,11,17-18,21,25-26H,3-7,10,12-15H2,1-2H3/b11-8-,16-9-/t17-,18+,21-,24+/m0/s1
InChIKeyJDSAJKMBHSVGSW-SFJQGSFESA-N
MW386.53 g/mol
LogP4.18
Rot. Bonds2

About 1-[(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]cyclohexan-1-ol

1-[(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]cyclohexan-1-ol (PubChem CID 52940881) has the molecular formula C24H34O4 and a molecular weight of 386.53 g/mol. Its IUPAC name is 1-[(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]cyclohexan-1-ol.

Molecular Properties

Compound Name1-[(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]cyclohexan-1-ol
PubChem CID52940881
Molecular FormulaC24H34O4
Molecular Weight386.53 g/mol
Exact Mass386.25
IUPAC Name1-[(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]cyclohexan-1-ol
SMILESCC1(C)O[C@H]2C3=C4[C@@H](CCCC[C@@]42O1)[C@H](C1(O)CCCCC1)/C=C\C=C/3CO
InChIInChI=1S/C24H34O4/c1-22(2)27-21-19-16(15-25)9-8-11-18(23(26)12-5-3-6-13-23)17-10-4-7-14-24(21,28-22)20(17)19/h8-9,11,17-18,21,25-26H,3-7,10,12-15H2,1-2H3/b11-8-,16-9-/t17-,18+,21-,24+/m0/s1
InChIKeyJDSAJKMBHSVGSW-SFJQGSFESA-N
XLogP4.18
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.53
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(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]cyclohexan-1-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(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]cyclohexan-1-ol?
The IUPAC name of 1-[(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]cyclohexan-1-ol (CID 52940881) is 1-[(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]cyclohexan-1-ol.
What is the SMILES notation for 1-[(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]cyclohexan-1-ol?
The canonical SMILES for 1-[(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]cyclohexan-1-ol is CC1(C)O[C@H]2C3=C4[C@@H](CCCC[C@@]42O1)[C@H](C1(O)CCCCC1)/C=C\C=C/3CO.
What is the InChIKey of 1-[(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]cyclohexan-1-ol?
The InChIKey is JDSAJKMBHSVGSW-SFJQGSFESA-N. The full InChI is InChI=1S/C24H34O4/c1-22(2)27-21-19-16(15-25)9-8-11-18(23(26)12-5-3-6-13-23)17-10-4-7-14-24(21,28-22)20(17)19/h8-9,11,17-18,21,25-26H,3-7,10,12-15H2,1-2H3/b11-8-,16-9-/t17-,18+,21-,24+/m0/s1.
What are the key properties of 1-[(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]cyclohexan-1-ol?
1-[(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]cyclohexan-1-ol has a molecular weight of 386.53 g/mol, XLogP of 4.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(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]cyclohexan-1-ol is sourced from PubChem (CID 52940881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).