(1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one

C20H26O3 — CID 71741066

IUPAC(1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
SMILESCC1=C2CC(C)(C)/C=C\[C@H](O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O
InChIInChI=1S/C20H26O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12,16,21H,10-11H2,1-5H3/b7-6-,13-9-/t12-,16-,20+/m0/s1
InChIKeyFFLMGYNAEJONJX-QEKOWRAGSA-N
MW314.43 g/mol
LogP3.86
Rot. Bonds

About (1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one

(1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one (PubChem CID 71741066) has the molecular formula C20H26O3 and a molecular weight of 314.43 g/mol. Its IUPAC name is (1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one.

Molecular Properties

Compound Name(1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
PubChem CID71741066
Molecular FormulaC20H26O3
Molecular Weight314.43 g/mol
Exact Mass314.19
IUPAC Name(1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one
SMILESCC1=C2CC(C)(C)/C=C\[C@H](O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O
InChIInChI=1S/C20H26O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12,16,21H,10-11H2,1-5H3/b7-6-,13-9-/t12-,16-,20+/m0/s1
InChIKeyFFLMGYNAEJONJX-QEKOWRAGSA-N
XLogP3.86
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one?
The IUPAC name of (1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one (CID 71741066) is (1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one.
What is the SMILES notation for (1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one?
The canonical SMILES for (1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one is CC1=C2CC(C)(C)/C=C\[C@H](O)/C(C)=C\C3=C[C@H](C)C[C@]3(O2)C1=O.
What is the InChIKey of (1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one?
The InChIKey is FFLMGYNAEJONJX-QEKOWRAGSA-N. The full InChI is InChI=1S/C20H26O3/c1-12-8-15-9-13(2)16(21)6-7-19(4,5)11-17-14(3)18(22)20(15,10-12)23-17/h6-9,12,16,21H,10-11H2,1-5H3/b7-6-,13-9-/t12-,16-,20+/m0/s1.
What are the key properties of (1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one?
(1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one has a molecular weight of 314.43 g/mol, XLogP of 3.86, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3R,6Z,8S,9E)-8-hydroxy-3,7,11,11,14-pentamethyl-16-oxatricyclo[11.2.1.01,5]hexadeca-4,6,9,13-tetraen-15-one is sourced from PubChem (CID 71741066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).