(3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one

C16H28O5 — CID 102531992

IUPAC(3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one
SMILESCOCOC/C=C(\C)CC(C)C[C@]1(C)OC(=O)[C@H](C)[C@@H]1O
InChIInChI=1S/C16H28O5/c1-11(6-7-20-10-19-5)8-12(2)9-16(4)14(17)13(3)15(18)21-16/h6,12-14,17H,7-10H2,1-5H3/b11-6+/t12?,13-,14+,16+/m1/s1
InChIKeyJMXXKRZPBRCFRI-OBCLCTEXSA-N
MW300.40 g/mol
LogP2.28
Rot. Bonds8

About (3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one

(3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one (PubChem CID 102531992) has the molecular formula C16H28O5 and a molecular weight of 300.40 g/mol. Its IUPAC name is (3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one.

Molecular Properties

Compound Name(3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one
PubChem CID102531992
Molecular FormulaC16H28O5
Molecular Weight300.40 g/mol
Exact Mass300.19
IUPAC Name(3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one
SMILESCOCOC/C=C(\C)CC(C)C[C@]1(C)OC(=O)[C@H](C)[C@@H]1O
InChIInChI=1S/C16H28O5/c1-11(6-7-20-10-19-5)8-12(2)9-16(4)14(17)13(3)15(18)21-16/h6,12-14,17H,7-10H2,1-5H3/b11-6+/t12?,13-,14+,16+/m1/s1
InChIKeyJMXXKRZPBRCFRI-OBCLCTEXSA-N
XLogP2.28
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

Simplexolide B
CID 60144493
Hydroxyancepsenolide
CID 44575700
Asperic acid
CID 10613073
Simplexolide E
CID 60144650
amphiasterin B1
CID 44418803
(2R)-4-[14-[(3S,4R,5R)-4-hydroxy-5-methyl-2-oxooxolan-3-yl]tetradecyl]-2-methyl-2H-furan-5-one
CID 10573520
(1S,4S,6S,9R,12R,17S)-4,9-dihydroxy-3,14-dimethyl-6-prop-1-en-2-yl-11,16,18-trioxatetracyclo[7.6.2.11,4.012,17]octadeca-2,14-dien-10-one
CID 21763926
amphiasterin B2
CID 44418801
8-[(1R,4R,5S,9R,10E,12R)-5,9,14,14-tetramethyl-2-oxo-3,13,15-trioxabicyclo[10.3.0]pentadec-10-en-4-yl]octanoic acid
CID 171343515
aspericin A
CID 45276705
aspericin B
CID 45276706
methyl (3R,4R)-4-[[(2R,4R,5R)-4-ethyl-2-methyl-5-[(E)-prop-1-enyl]oxolan-2-yl]methyl]-3-hydroxyhexanoate
CID 10267539

Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one?
The IUPAC name of (3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one (CID 102531992) is (3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one.
What is the SMILES notation for (3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one?
The canonical SMILES for (3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one is COCOC/C=C(\C)CC(C)C[C@]1(C)OC(=O)[C@H](C)[C@@H]1O.
What is the InChIKey of (3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one?
The InChIKey is JMXXKRZPBRCFRI-OBCLCTEXSA-N. The full InChI is InChI=1S/C16H28O5/c1-11(6-7-20-10-19-5)8-12(2)9-16(4)14(17)13(3)15(18)21-16/h6,12-14,17H,7-10H2,1-5H3/b11-6+/t12?,13-,14+,16+/m1/s1.
What are the key properties of (3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one?
(3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one has a molecular weight of 300.40 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-4-hydroxy-5-[(E)-6-(methoxymethoxy)-2,4-dimethylhex-4-enyl]-3,5-dimethyloxolan-2-one is sourced from PubChem (CID 102531992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).