1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone

C20H24O5 — CID 16720781

IUPAC1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone
SMILESC=C1C[C@@H]2O[C@]3(C)CO[C@@H](c4ccccc4)O[C@H]3C[C@H]2O[C@@H]1C(C)=O
InChIInChI=1S/C20H24O5/c1-12-9-16-15(23-18(12)13(2)21)10-17-20(3,25-16)11-22-19(24-17)14-7-5-4-6-8-14/h4-8,15-19H,1,9-11H2,2-3H3/t15-,16+,17+,18+,19-,20-/m1/s1
InChIKeyLRCKXCZVAAYYBN-UHBLESBASA-N
MW344.41 g/mol
LogP2.95
Rot. Bonds2

About 1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone

1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone (PubChem CID 16720781) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is 1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone.

Molecular Properties

Compound Name1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone
PubChem CID16720781
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone
SMILESC=C1C[C@@H]2O[C@]3(C)CO[C@@H](c4ccccc4)O[C@H]3C[C@H]2O[C@@H]1C(C)=O
InChIInChI=1S/C20H24O5/c1-12-9-16-15(23-18(12)13(2)21)10-17-20(3,25-16)11-22-19(24-17)14-7-5-4-6-8-14/h4-8,15-19H,1,9-11H2,2-3H3/t15-,16+,17+,18+,19-,20-/m1/s1
InChIKeyLRCKXCZVAAYYBN-UHBLESBASA-N
XLogP2.95
TPSA53.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone with MolForge

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Related Compounds

(1S,3R,6R,8S,10R,12S,14R,15S,17R)-17-methoxy-3-methyl-6-phenyl-15-prop-2-enyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-14-ol
CID 11683448
(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-13-[(2R,3S,6R,7S)-2-ethenyl-6-phenylmethoxy-7-(phenylmethoxymethyl)oxepan-3-yl]oxy-3-methyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecane
CID 101170629
(1S,3R,6R,8S,10R,12S,13R)-12-ethenyl-1,3,12-trimethyl-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-13-ol
CID 11222143
(2R,4aR,6S,7R,8aS)-4a-methyl-2-phenyl-7-phenylmethoxy-6-(phenylmethoxymethyl)-6,7,8,8a-tetrahydro-4H-pyrano[3,2-d][1,3]dioxine
CID 11669788
(1S,3R,6R,8S,10R,12S,13S,17R)-13-hydroxy-12-methyl-6-phenyl-2,5,7,11,16-pentaoxatetracyclo[8.8.0.03,8.012,17]octadecan-15-one
CID 11440277
(6aR,8S,10aS)-2,4-dihydroxy-10a-methyl-8-phenyl-6a,10-dihydro-6H-[1,3]dioxino[5,4-f][1,3,5,2,4]trioxadiphosphocine 2,4-dioxide
CID 11291516
methyl (E,5S)-5-[(2R,4aR,6S,7R,8aS)-7-hydroxy-4a,6-dimethyl-2-phenyl-4,7,8,8a-tetrahydropyrano[3,2-d][1,3]dioxin-6-yl]-5-hydroxypent-2-enoate
CID 11440758
[(2S,4aS,6R,7S,9aR)-6-[(Z)-2-iodoethenyl]-4a-methyl-2-phenyl-4,6,7,8,9,9a-hexahydro-[1,3]dioxino[5,4-b]oxepin-7-yl]oxy-tert-butyl-dimethylsilane
CID 134933031
(2S,3R)-3-[[(2R,4S,5R)-5-hydroxy-5-methyl-2-phenyl-1,3-dioxan-4-yl]methyl]-2-methyloxirane-2-carbaldehyde
CID 102113579
(2S,4R,5S)-4-(hydroxymethyl)-5-methyl-2-phenyl-1,3-dioxan-5-ol
CID 11736231
4-(2,10,15-trimethyl-5-phenyl-4,6,14-trioxatetracyclo[8.7.0.02,7.011,15]heptadecan-13-yl)-2H-furan-5-one
CID 163319631
[(2S,4R,5R)-5-methyl-2-phenyl-4-prop-2-enyl-1,3-dioxan-5-yl]methanol
CID 11470665

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone?
The IUPAC name of 1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone (CID 16720781) is 1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone.
What is the SMILES notation for 1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone?
The canonical SMILES for 1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone is C=C1C[C@@H]2O[C@]3(C)CO[C@@H](c4ccccc4)O[C@H]3C[C@H]2O[C@@H]1C(C)=O.
What is the InChIKey of 1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone?
The InChIKey is LRCKXCZVAAYYBN-UHBLESBASA-N. The full InChI is InChI=1S/C20H24O5/c1-12-9-16-15(23-18(12)13(2)21)10-17-20(3,25-16)11-22-19(24-17)14-7-5-4-6-8-14/h4-8,15-19H,1,9-11H2,2-3H3/t15-,16+,17+,18+,19-,20-/m1/s1.
What are the key properties of 1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone?
1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone has a molecular weight of 344.41 g/mol, XLogP of 2.95, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3R,6R,8S,10R,12S)-3-methyl-13-methylidene-6-phenyl-2,5,7,11-tetraoxatricyclo[8.4.0.03,8]tetradecan-12-yl]ethanone is sourced from PubChem (CID 16720781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).