(1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol

C20H32O4 — CID 21159129

IUPAC(1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol
SMILESCC1=C2/C(O)=C3/CC[C@@H](C)[C@H](CC[C@]2(C)CC(O)C1(O)O)C3(C)C
InChIInChI=1S/C20H32O4/c1-11-6-7-14-17(22)16-12(2)20(23,24)15(21)10-19(16,5)9-8-13(11)18(14,3)4/h11,13,15,21-24H,6-10H2,1-5H3/b17-14+/t11-,13+,15?,19-/m1/s1
InChIKeyAEUAEUZDRWXMIH-JGTCLKPKSA-N
MW336.47 g/mol
LogP3.43
Rot. Bonds

About (1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol

(1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol (PubChem CID 21159129) has the molecular formula C20H32O4 and a molecular weight of 336.47 g/mol. Its IUPAC name is (1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol.

Molecular Properties

Compound Name(1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol
PubChem CID21159129
Molecular FormulaC20H32O4
Molecular Weight336.47 g/mol
Exact Mass336.23
IUPAC Name(1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol
SMILESCC1=C2/C(O)=C3/CC[C@@H](C)[C@H](CC[C@]2(C)CC(O)C1(O)O)C3(C)C
InChIInChI=1S/C20H32O4/c1-11-6-7-14-17(22)16-12(2)20(23,24)15(21)10-19(16,5)9-8-13(11)18(14,3)4/h11,13,15,21-24H,6-10H2,1-5H3/b17-14+/t11-,13+,15?,19-/m1/s1
InChIKeyAEUAEUZDRWXMIH-JGTCLKPKSA-N
XLogP3.43
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.47
LogP ≤ 53.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze (1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol?
The IUPAC name of (1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol (CID 21159129) is (1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol.
What is the SMILES notation for (1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol?
The canonical SMILES for (1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol is CC1=C2/C(O)=C3/CC[C@@H](C)[C@H](CC[C@]2(C)CC(O)C1(O)O)C3(C)C.
What is the InChIKey of (1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol?
The InChIKey is AEUAEUZDRWXMIH-JGTCLKPKSA-N. The full InChI is InChI=1S/C20H32O4/c1-11-6-7-14-17(22)16-12(2)20(23,24)15(21)10-19(16,5)9-8-13(11)18(14,3)4/h11,13,15,21-24H,6-10H2,1-5H3/b17-14+/t11-,13+,15?,19-/m1/s1.
What are the key properties of (1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol?
(1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol has a molecular weight of 336.47 g/mol, XLogP of 3.43, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1E,8R,11S,12R)-4,8,12,15,15-pentamethyltricyclo[9.3.1.03,8]pentadeca-1,3-diene-2,5,5,6-tetrol is sourced from PubChem (CID 21159129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).