(5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one

C19H28O5 — CID 134976352

IUPAC(5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one
SMILESCO/C=C1\C[C@@H]2CCCC23C(=O)C(OC(C)C)=C(OC(C)C)[C@@]13O
InChIInChI=1S/C19H28O5/c1-11(2)23-15-16(20)18-8-6-7-13(18)9-14(10-22-5)19(18,21)17(15)24-12(3)4/h10-13,21H,6-9H2,1-5H3/b14-10+/t13-,18?,19-/m0/s1
InChIKeyXJSBODUGTITZLU-LHLVIIPHSA-N
MW336.43 g/mol
LogP3.08
Rot. Bonds5

About (5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one

(5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one (PubChem CID 134976352) has the molecular formula C19H28O5 and a molecular weight of 336.43 g/mol. Its IUPAC name is (5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one.

Molecular Properties

Compound Name(5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one
PubChem CID134976352
Molecular FormulaC19H28O5
Molecular Weight336.43 g/mol
Exact Mass336.19
IUPAC Name(5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one
SMILESCO/C=C1\C[C@@H]2CCCC23C(=O)C(OC(C)C)=C(OC(C)C)[C@@]13O
InChIInChI=1S/C19H28O5/c1-11(2)23-15-16(20)18-8-6-7-13(18)9-14(10-22-5)19(18,21)17(15)24-12(3)4/h10-13,21H,6-9H2,1-5H3/b14-10+/t13-,18?,19-/m0/s1
InChIKeyXJSBODUGTITZLU-LHLVIIPHSA-N
XLogP3.08
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.43
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one?
The IUPAC name of (5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one (CID 134976352) is (5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one.
What is the SMILES notation for (5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one?
The canonical SMILES for (5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one is CO/C=C1\C[C@@H]2CCCC23C(=O)C(OC(C)C)=C(OC(C)C)[C@@]13O.
What is the InChIKey of (5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one?
The InChIKey is XJSBODUGTITZLU-LHLVIIPHSA-N. The full InChI is InChI=1S/C19H28O5/c1-11(2)23-15-16(20)18-8-6-7-13(18)9-14(10-22-5)19(18,21)17(15)24-12(3)4/h10-13,21H,6-9H2,1-5H3/b14-10+/t13-,18?,19-/m0/s1.
What are the key properties of (5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one?
(5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one has a molecular weight of 336.43 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R,6E,8S)-5-hydroxy-6-(methoxymethylidene)-3,4-di(propan-2-yloxy)tricyclo[6.3.0.01,5]undec-3-en-2-one is sourced from PubChem (CID 134976352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).