(1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one

C17H28O4 — CID 162842630

IUPAC(1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one
SMILESC=C1CC[C@H](OC)[C@H](COC)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CO
InChIInChI=1S/C17H28O4/c1-11-5-6-16(21-4)13(9-20-3)15(19)7-14-12(11)8-17(14,2)10-18/h12-14,16,18H,1,5-10H2,2-4H3/t12-,13-,14-,16+,17+/m1/s1
InChIKeyBYWWEUKBVIKXDE-VJDWVQAOSA-N
MW296.41 g/mol
LogP2.21
Rot. Bonds4

About (1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one

(1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one (PubChem CID 162842630) has the molecular formula C17H28O4 and a molecular weight of 296.41 g/mol. Its IUPAC name is (1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one.

Molecular Properties

Compound Name(1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one
PubChem CID162842630
Molecular FormulaC17H28O4
Molecular Weight296.41 g/mol
Exact Mass296.20
IUPAC Name(1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one
SMILESC=C1CC[C@H](OC)[C@H](COC)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CO
InChIInChI=1S/C17H28O4/c1-11-5-6-16(21-4)13(9-20-3)15(19)7-14-12(11)8-17(14,2)10-18/h12-14,16,18H,1,5-10H2,2-4H3/t12-,13-,14-,16+,17+/m1/s1
InChIKeyBYWWEUKBVIKXDE-VJDWVQAOSA-N
XLogP2.21
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.41
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one?
The IUPAC name of (1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one (CID 162842630) is (1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one.
What is the SMILES notation for (1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one?
The canonical SMILES for (1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one is C=C1CC[C@H](OC)[C@H](COC)C(=O)C[C@@H]2[C@@H]1C[C@@]2(C)CO.
What is the InChIKey of (1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one?
The InChIKey is BYWWEUKBVIKXDE-VJDWVQAOSA-N. The full InChI is InChI=1S/C17H28O4/c1-11-5-6-16(21-4)13(9-20-3)15(19)7-14-12(11)8-17(14,2)10-18/h12-14,16,18H,1,5-10H2,2-4H3/t12-,13-,14-,16+,17+/m1/s1.
What are the key properties of (1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one?
(1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one has a molecular weight of 296.41 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4S,5S,9S,11R)-11-(hydroxymethyl)-5-methoxy-4-(methoxymethyl)-11-methyl-8-methylidenebicyclo[7.2.0]undecan-3-one is sourced from PubChem (CID 162842630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).