(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one

C16H24O3 — CID 162402217

IUPAC(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
SMILESCC1(C)C=C[C@]2(C)C(=O)C[C@@H](CCC3OCCO3)[C@H]12
InChIInChI=1S/C16H24O3/c1-15(2)6-7-16(3)12(17)10-11(14(15)16)4-5-13-18-8-9-19-13/h6-7,11,13-14H,4-5,8-10H2,1-3H3/t11-,14-,16-/m1/s1
InChIKeyXJYMPVDENBYNGQ-DJSGYFEHSA-N
MW264.37 g/mol
LogP2.95
Rot. Bonds3

About (3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one

(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one (PubChem CID 162402217) has the molecular formula C16H24O3 and a molecular weight of 264.37 g/mol. Its IUPAC name is (3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one.

Molecular Properties

Compound Name(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
PubChem CID162402217
Molecular FormulaC16H24O3
Molecular Weight264.37 g/mol
Exact Mass264.17
IUPAC Name(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one
SMILESCC1(C)C=C[C@]2(C)C(=O)C[C@@H](CCC3OCCO3)[C@H]12
InChIInChI=1S/C16H24O3/c1-15(2)6-7-16(3)12(17)10-11(14(15)16)4-5-13-18-8-9-19-13/h6-7,11,13-14H,4-5,8-10H2,1-3H3/t11-,14-,16-/m1/s1
InChIKeyXJYMPVDENBYNGQ-DJSGYFEHSA-N
XLogP2.95
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,2S,2'S,4R,4'S,5R,7R)-4'-(1,3-dioxolan-2-yl)-2'-ethenyl-5,8,8-trimethyl-2-prop-2-enylspiro[bicyclo[5.1.0]octane-4,1'-cyclopentane]-3-one
CID 11187471
(1R,2S,6S,9S)-2-[3-(1,3-dioxolan-2-yl)propyl]-2,6,9-trimethyltricyclo[7.2.1.01,6]dodec-7-en-4-one
CID 134900455
(1R,3S,5S,9S,10R,12R,14R)-3-(1,3-dioxolan-2-yl)-11,11,14-trimethyltetracyclo[7.5.1.01,5.010,12]pentadec-6-en-15-one
CID 135068532
(2aS,6S,7aS,7bS)-5,5,7b-trimethyl-6-(2-methyl-1,3-dioxolan-2-yl)-1,2,2a,6,7,7a-hexahydrocyclobuta[e]inden-3-one
CID 154720141
(1R,3aS,3bR,6aS,7aS)-1-[3-(1,3-dioxan-2-yl)propyl]-4,4,6a-trimethyl-1,2,3,3a,3b,7a-hexahydrocyclopenta[a]pentalen-7-one
CID 162402218
1-(Bicyclo[2.2.1]hept-5-en-2-yl)-2-(1,3-dioxolan-2-yl)ethanone
CID 91696354
(3R,5S,6R)-6,10-dimethyl-3-[(4S)-2,2,4-trimethyl-1,3-dioxolan-4-yl]spiro[4.5]dec-9-en-8-one
CID 162844429
propan-2-yl (Z)-7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate
CID 59823858
methyl (Z)-7-[(2S)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-methyl-5-oxocyclopentyl]hept-5-enoate
CID 59963469
propan-2-yl 7-[(1R,2S,3R)-3-ethyl-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-5-oxocyclopentyl]hept-5-enoate
CID 68011617
(2R,3S,4R)-4-ethyl-3-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-2-(7-hydroperoxy-8-methylnon-2-enyl)cyclopentan-1-one
CID 158516623
propan-2-yl 7-[(2S,3R)-2-[2-(2-heptyl-1,3-dioxolan-2-yl)ethyl]-3-(2-methylpropyl)-5-oxocyclopentyl]hept-5-enoate
CID 159776549

Frequently Asked Questions

What is the IUPAC name of (3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one?
The IUPAC name of (3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one (CID 162402217) is (3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one.
What is the SMILES notation for (3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one?
The canonical SMILES for (3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one is CC1(C)C=C[C@]2(C)C(=O)C[C@@H](CCC3OCCO3)[C@H]12.
What is the InChIKey of (3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one?
The InChIKey is XJYMPVDENBYNGQ-DJSGYFEHSA-N. The full InChI is InChI=1S/C16H24O3/c1-15(2)6-7-16(3)12(17)10-11(14(15)16)4-5-13-18-8-9-19-13/h6-7,11,13-14H,4-5,8-10H2,1-3H3/t11-,14-,16-/m1/s1.
What are the key properties of (3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one?
(3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one has a molecular weight of 264.37 g/mol, XLogP of 2.95, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,3aR,6aS)-3-[2-(1,3-dioxolan-2-yl)ethyl]-4,4,6a-trimethyl-3,3a-dihydro-2H-pentalen-1-one is sourced from PubChem (CID 162402217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).