(4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol

C21H30O2 — CID 167014020

IUPAC(4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol
SMILESCC(C)=CCC[C@]1(C)COc2c(C)cc(O)c3c2[C@H]1CC[C@H]3C
InChIInChI=1S/C21H30O2/c1-13(2)7-6-10-21(5)12-23-20-15(4)11-17(22)18-14(3)8-9-16(21)19(18)20/h7,11,14,16,22H,6,8-10,12H2,1-5H3/t14-,16-,21-/m1/s1
InChIKeyVFRHCCPVTVFPRE-IUSZMWJPSA-N
MW314.47 g/mol
LogP5.83
Rot. Bonds3

About (4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol

(4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol (PubChem CID 167014020) has the molecular formula C21H30O2 and a molecular weight of 314.47 g/mol. Its IUPAC name is (4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol.

Molecular Properties

Compound Name(4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol
PubChem CID167014020
Molecular FormulaC21H30O2
Molecular Weight314.47 g/mol
Exact Mass314.22
IUPAC Name(4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol
SMILESCC(C)=CCC[C@]1(C)COc2c(C)cc(O)c3c2[C@H]1CC[C@H]3C
InChIInChI=1S/C21H30O2/c1-13(2)7-6-10-21(5)12-23-20-15(4)11-17(22)18-14(3)8-9-16(21)19(18)20/h7,11,14,16,22H,6,8-10,12H2,1-5H3/t14-,16-,21-/m1/s1
InChIKeyVFRHCCPVTVFPRE-IUSZMWJPSA-N
XLogP5.83
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500314.47
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol?
The IUPAC name of (4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol (CID 167014020) is (4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol.
What is the SMILES notation for (4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol?
The canonical SMILES for (4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol is CC(C)=CCC[C@]1(C)COc2c(C)cc(O)c3c2[C@H]1CC[C@H]3C.
What is the InChIKey of (4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol?
The InChIKey is VFRHCCPVTVFPRE-IUSZMWJPSA-N. The full InChI is InChI=1S/C21H30O2/c1-13(2)7-6-10-21(5)12-23-20-15(4)11-17(22)18-14(3)8-9-16(21)19(18)20/h7,11,14,16,22H,6,8-10,12H2,1-5H3/t14-,16-,21-/m1/s1.
What are the key properties of (4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol?
(4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol has a molecular weight of 314.47 g/mol, XLogP of 5.83, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S,8R)-4,8,12-trimethyl-4-(4-methylpent-3-enyl)-2-oxatricyclo[7.3.1.05,13]trideca-1(13),9,11-trien-10-ol is sourced from PubChem (CID 167014020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).