(5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one

C14H20O2 — CID 132566880

IUPAC(5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
SMILESC=C[C@@H]1CC2C=C(C)C(=O)[C@]2(C)[C@@H]1COC
InChIInChI=1S/C14H20O2/c1-5-10-7-11-6-9(2)13(15)14(11,3)12(10)8-16-4/h5-6,10-12H,1,7-8H2,2-4H3/t10-,11?,12-,14+/m1/s1
InChIKeyAPBOSCBQSUOYOT-JSTGXOHRSA-N
MW220.31 g/mol
LogP2.61
Rot. Bonds3

About (5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one

(5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one (PubChem CID 132566880) has the molecular formula C14H20O2 and a molecular weight of 220.31 g/mol. Its IUPAC name is (5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one.

Molecular Properties

Compound Name(5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
PubChem CID132566880
Molecular FormulaC14H20O2
Molecular Weight220.31 g/mol
Exact Mass220.15
IUPAC Name(5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one
SMILESC=C[C@@H]1CC2C=C(C)C(=O)[C@]2(C)[C@@H]1COC
InChIInChI=1S/C14H20O2/c1-5-10-7-11-6-9(2)13(15)14(11,3)12(10)8-16-4/h5-6,10-12H,1,7-8H2,2-4H3/t10-,11?,12-,14+/m1/s1
InChIKeyAPBOSCBQSUOYOT-JSTGXOHRSA-N
XLogP2.61
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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(1S,5R)-1-(ethoxymethyl)-4-propan-2-ylspiro[4.5]deca-3,9-dien-8-one
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ethyl (1S,4S,5S)-8-oxo-1-propan-2-ylspiro[4.5]dec-9-ene-4-carboxylate
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CID 163040499
(1R,3S,7R,8R,11S,12R)-8-(hydroxymethyl)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]tricyclo[9.3.0.03,7]tetradec-4-en-6-one
CID 177643258
Ethyl 5-oxotricyclo[5.2.1.0<2,6>]deca-3,8-diene-2-carboxylate
CID 4170118
ethyl (2R)-5-oxotricyclo[5.2.1.02,6]deca-3,8-diene-2-carboxylate
CID 58635903
methyl (3aS,3bR,5S,6aS)-3a,5-dimethyl-2-oxo-3,3b,4,6,6a,7-hexahydrocyclopenta[a]pentalene-5-carboxylate
CID 11265151
methyl (1S,3aR,6aR)-1-acetyl-1,5,5-trimethyl-3a,4,6,6a-tetrahydropentalene-2-carboxylate
CID 11322671
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CID 11807157
Ethyl (1s,4r)-2-(7,7-dimethyl-4-vinylbicyclo-[2.2.1]hept-2-en-2-yl)-2-oxoacetate
CID 12989625

Frequently Asked Questions

What is the IUPAC name of (5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one?
The IUPAC name of (5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one (CID 132566880) is (5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one.
What is the SMILES notation for (5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one?
The canonical SMILES for (5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one is C=C[C@@H]1CC2C=C(C)C(=O)[C@]2(C)[C@@H]1COC.
What is the InChIKey of (5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one?
The InChIKey is APBOSCBQSUOYOT-JSTGXOHRSA-N. The full InChI is InChI=1S/C14H20O2/c1-5-10-7-11-6-9(2)13(15)14(11,3)12(10)8-16-4/h5-6,10-12H,1,7-8H2,2-4H3/t10-,11?,12-,14+/m1/s1.
What are the key properties of (5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one?
(5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one has a molecular weight of 220.31 g/mol, XLogP of 2.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5S,6R,6aS)-5-ethenyl-6-(methoxymethyl)-2,6a-dimethyl-3a,4,5,6-tetrahydropentalen-1-one is sourced from PubChem (CID 132566880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).