methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate

C16H26O5 — CID 163109463

IUPACmethyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate
SMILESCCCCC(OC)[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)OC
InChIInChI=1S/C16H26O5/c1-6-7-8-13(20-4)16(19)11(3)10(2)15(18)12(16)9-14(17)21-5/h12-13,19H,6-9H2,1-5H3/t12-,13?,16-/m0/s1
InChIKeyHTZSRXMMTWEWBV-BSBHGOPBSA-N
MW298.38 g/mol
LogP2.02
Rot. Bonds7

About methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate

methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate (PubChem CID 163109463) has the molecular formula C16H26O5 and a molecular weight of 298.38 g/mol. Its IUPAC name is methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate
PubChem CID163109463
Molecular FormulaC16H26O5
Molecular Weight298.38 g/mol
Exact Mass298.18
IUPAC Namemethyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate
SMILESCCCCC(OC)[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)OC
InChIInChI=1S/C16H26O5/c1-6-7-8-13(20-4)16(19)11(3)10(2)15(18)12(16)9-14(17)21-5/h12-13,19H,6-9H2,1-5H3/t12-,13?,16-/m0/s1
InChIKeyHTZSRXMMTWEWBV-BSBHGOPBSA-N
XLogP2.02
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.38
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate with MolForge

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Launch Full Analysis

Related Compounds

Castaneiolide
CID 366241
methyl 5-[(2R,5R,9S)-9-acetyl-9-hydroxy-2,7,8-trimethyl-6-oxo-1-oxaspiro[4.4]non-7-en-2-yl]-2-methylpentanoate
CID 122177321
Rubratoxin acid B
CID 145721303
(3S,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 23267278
Blumeaene L
CID 52936971
[(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] acetate
CID 76764466
(3S,3aS,9aR,9bR)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 102027676
9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 13818989
(3R,3aS,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-2,7-dione
CID 13818988
[(3S,3aR,4S,9aR,9bS)-9a-hydroxy-3,6,9-trimethyl-2,7-dioxo-3a,4,5,9b-tetrahydro-3H-azuleno[4,5-b]furan-4-yl] 3-methylbutanoate
CID 14021360
Mangromicin F
CID 139584439
Mangromicin D
CID 139585881

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate?
The IUPAC name of methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate (CID 163109463) is methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate.
What is the SMILES notation for methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate?
The canonical SMILES for methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate is CCCCC(OC)[C@]1(O)C(C)=C(C)C(=O)[C@@H]1CC(=O)OC.
What is the InChIKey of methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate?
The InChIKey is HTZSRXMMTWEWBV-BSBHGOPBSA-N. The full InChI is InChI=1S/C16H26O5/c1-6-7-8-13(20-4)16(19)11(3)10(2)15(18)12(16)9-14(17)21-5/h12-13,19H,6-9H2,1-5H3/t12-,13?,16-/m0/s1.
What are the key properties of methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate?
methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate has a molecular weight of 298.38 g/mol, XLogP of 2.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1R,2R)-2-hydroxy-2-(1-methoxypentyl)-3,4-dimethyl-5-oxocyclopent-3-en-1-yl]acetate is sourced from PubChem (CID 163109463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).