(1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

C19H30O6 — CID 23583015

IUPAC(1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESC=C[C@H](OC)[C@@H](O)[C@@H]1C(=O)O[C@]2(C(O)(CO)CC(=C)C)[C@H]1CC2(C)C
InChIInChI=1S/C19H30O6/c1-7-13(24-6)15(21)14-12-9-17(4,5)19(12,25-16(14)22)18(23,10-20)8-11(2)3/h7,12-15,20-21,23H,1-2,8-10H2,3-6H3/t12-,13-,14+,15+,18?,19+/m0/s1
InChIKeyKMVRCEXNRNDJNN-LAZRIBIZSA-N
MW354.44 g/mol
LogP1.20
Rot. Bonds8

About (1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one

(1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (PubChem CID 23583015) has the molecular formula C19H30O6 and a molecular weight of 354.44 g/mol. Its IUPAC name is (1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.

Molecular Properties

Compound Name(1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
PubChem CID23583015
Molecular FormulaC19H30O6
Molecular Weight354.44 g/mol
Exact Mass354.20
IUPAC Name(1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one
SMILESC=C[C@H](OC)[C@@H](O)[C@@H]1C(=O)O[C@]2(C(O)(CO)CC(=C)C)[C@H]1CC2(C)C
InChIInChI=1S/C19H30O6/c1-7-13(24-6)15(21)14-12-9-17(4,5)19(12,25-16(14)22)18(23,10-20)8-11(2)3/h7,12-15,20-21,23H,1-2,8-10H2,3-6H3/t12-,13-,14+,15+,18?,19+/m0/s1
InChIKeyKMVRCEXNRNDJNN-LAZRIBIZSA-N
XLogP1.20
TPSA96.22 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.44
LogP ≤ 51.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The IUPAC name of (1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one (CID 23583015) is (1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one.
What is the SMILES notation for (1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The canonical SMILES for (1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is C=C[C@H](OC)[C@@H](O)[C@@H]1C(=O)O[C@]2(C(O)(CO)CC(=C)C)[C@H]1CC2(C)C.
What is the InChIKey of (1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
The InChIKey is KMVRCEXNRNDJNN-LAZRIBIZSA-N. The full InChI is InChI=1S/C19H30O6/c1-7-13(24-6)15(21)14-12-9-17(4,5)19(12,25-16(14)22)18(23,10-20)8-11(2)3/h7,12-15,20-21,23H,1-2,8-10H2,3-6H3/t12-,13-,14+,15+,18?,19+/m0/s1.
What are the key properties of (1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one?
(1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one has a molecular weight of 354.44 g/mol, XLogP of 1.20, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,5S)-1-(1,2-dihydroxy-4-methylpent-4-en-2-yl)-4-[(1S,2S)-1-hydroxy-2-methoxybut-3-enyl]-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-3-one is sourced from PubChem (CID 23583015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).