2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol

C20H28O4 — CID 52948150

IUPAC2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol
SMILESCC1(C)O[C@H]2C3=C4[C@@H](CCC[C@@]42O1)[C@H](C(C)(C)O)/C=C\C=C/3CO
InChIInChI=1S/C20H28O4/c1-18(2,22)14-9-5-7-12(11-21)15-16-13(14)8-6-10-20(16)17(15)23-19(3,4)24-20/h5,7,9,13-14,17,21-22H,6,8,10-11H2,1-4H3/b9-5-,12-7-/t13-,14+,17-,20+/m0/s1
InChIKeyARLBFPNQRNGNNG-LOAPRABHSA-N
MW332.44 g/mol
LogP2.86
Rot. Bonds2

About 2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol

2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol (PubChem CID 52948150) has the molecular formula C20H28O4 and a molecular weight of 332.44 g/mol. Its IUPAC name is 2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol.

Molecular Properties

Compound Name2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol
PubChem CID52948150
Molecular FormulaC20H28O4
Molecular Weight332.44 g/mol
Exact Mass332.20
IUPAC Name2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol
SMILESCC1(C)O[C@H]2C3=C4[C@@H](CCC[C@@]42O1)[C@H](C(C)(C)O)/C=C\C=C/3CO
InChIInChI=1S/C20H28O4/c1-18(2,22)14-9-5-7-12(11-21)15-16-13(14)8-6-10-20(16)17(15)23-19(3,4)24-20/h5,7,9,13-14,17,21-22H,6,8,10-11H2,1-4H3/b9-5-,12-7-/t13-,14+,17-,20+/m0/s1
InChIKeyARLBFPNQRNGNNG-LOAPRABHSA-N
XLogP2.86
TPSA58.92 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol?
The IUPAC name of 2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol (CID 52948150) is 2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol.
What is the SMILES notation for 2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol?
The canonical SMILES for 2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol is CC1(C)O[C@H]2C3=C4[C@@H](CCC[C@@]42O1)[C@H](C(C)(C)O)/C=C\C=C/3CO.
What is the InChIKey of 2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol?
The InChIKey is ARLBFPNQRNGNNG-LOAPRABHSA-N. The full InChI is InChI=1S/C20H28O4/c1-18(2,22)14-9-5-7-12(11-21)15-16-13(14)8-6-10-20(16)17(15)23-19(3,4)24-20/h5,7,9,13-14,17,21-22H,6,8,10-11H2,1-4H3/b9-5-,12-7-/t13-,14+,17-,20+/m0/s1.
What are the key properties of 2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol?
2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol has a molecular weight of 332.44 g/mol, XLogP of 2.86, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S,6R,10S,11R,12Z,14E)-15-(hydroxymethyl)-4,4-dimethyl-3,5-dioxatetracyclo[8.5.1.02,6.06,16]hexadeca-1(16),12,14-trien-11-yl]propan-2-ol is sourced from PubChem (CID 52948150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).