(1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

C22H34O5 — CID 146682222

IUPAC(1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(=CC[C@]12O[C@H]1[C@H](O)C(C)=CC2=O)CCC=C(C)CCC(O)C(C)(C)O
InChIInChI=1S/C22H34O5/c1-14(9-10-17(23)21(4,5)26)7-6-8-15(2)11-12-22-18(24)13-16(3)19(25)20(22)27-22/h7,11,13,17,19-20,23,25-26H,6,8-10,12H2,1-5H3/t17?,19-,20+,22-/m1/s1
InChIKeySQKDOTYACJMOID-UXGKSEPASA-N
MW378.51 g/mol
LogP2.99
Rot. Bonds9

About (1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one

(1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (PubChem CID 146682222) has the molecular formula C22H34O5 and a molecular weight of 378.51 g/mol. Its IUPAC name is (1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.

Molecular Properties

Compound Name(1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
PubChem CID146682222
Molecular FormulaC22H34O5
Molecular Weight378.51 g/mol
Exact Mass378.24
IUPAC Name(1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one
SMILESCC(=CC[C@]12O[C@H]1[C@H](O)C(C)=CC2=O)CCC=C(C)CCC(O)C(C)(C)O
InChIInChI=1S/C22H34O5/c1-14(9-10-17(23)21(4,5)26)7-6-8-15(2)11-12-22-18(24)13-16(3)19(25)20(22)27-22/h7,11,13,17,19-20,23,25-26H,6,8-10,12H2,1-5H3/t17?,19-,20+,22-/m1/s1
InChIKeySQKDOTYACJMOID-UXGKSEPASA-N
XLogP2.99
TPSA90.29 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.51
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The IUPAC name of (1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one (CID 146682222) is (1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one.
What is the SMILES notation for (1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The canonical SMILES for (1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is CC(=CC[C@]12O[C@H]1[C@H](O)C(C)=CC2=O)CCC=C(C)CCC(O)C(C)(C)O.
What is the InChIKey of (1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
The InChIKey is SQKDOTYACJMOID-UXGKSEPASA-N. The full InChI is InChI=1S/C22H34O5/c1-14(9-10-17(23)21(4,5)26)7-6-8-15(2)11-12-22-18(24)13-16(3)19(25)20(22)27-22/h7,11,13,17,19-20,23,25-26H,6,8-10,12H2,1-5H3/t17?,19-,20+,22-/m1/s1.
What are the key properties of (1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one?
(1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one has a molecular weight of 378.51 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,6S)-1-(10,11-dihydroxy-3,7,11-trimethyldodeca-2,6-dienyl)-5-hydroxy-4-methyl-7-oxabicyclo[4.1.0]hept-3-en-2-one is sourced from PubChem (CID 146682222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).