(1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione

C19H26O3 — CID 23731136

IUPAC(1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione
SMILESCC(C)=CC[C@@]12CCC[C@@](CC=C(C)C)(C1=O)[C@H]1O[C@H]1C2=O
InChIInChI=1S/C19H26O3/c1-12(2)6-10-18-8-5-9-19(17(18)21,11-7-13(3)4)16-14(22-16)15(18)20/h6-7,14,16H,5,8-11H2,1-4H3/t14-,16-,18+,19-/m0/s1
InChIKeyCBEARGOOOUGHQF-WQCNXYOZSA-N
MW302.41 g/mol
LogP3.77
Rot. Bonds4

About (1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione

(1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione (PubChem CID 23731136) has the molecular formula C19H26O3 and a molecular weight of 302.41 g/mol. Its IUPAC name is (1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione.

Molecular Properties

Compound Name(1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione
PubChem CID23731136
Molecular FormulaC19H26O3
Molecular Weight302.41 g/mol
Exact Mass302.19
IUPAC Name(1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione
SMILESCC(C)=CC[C@@]12CCC[C@@](CC=C(C)C)(C1=O)[C@H]1O[C@H]1C2=O
InChIInChI=1S/C19H26O3/c1-12(2)6-10-18-8-5-9-19(17(18)21,11-7-13(3)4)16-14(22-16)15(18)20/h6-7,14,16H,5,8-11H2,1-4H3/t14-,16-,18+,19-/m0/s1
InChIKeyCBEARGOOOUGHQF-WQCNXYOZSA-N
XLogP3.77
TPSA46.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

(1R)-7-hydroxy-1-(3-methylbut-2-enyl)-3-oxabicyclo[3.2.1]octan-2-one
CID 154790726
methyl (3R,4aR,6S)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate
CID 155527004
methyl (3R,4aS,6R)-7-acetyl-3,6-dihydroxy-2,2-dimethyl-4a-(3-methylbut-2-enyl)-5-oxo-3,4-dihydrocyclopenta[b]pyran-6-carboxylate
CID 155543596
(1S,3R,4R,5R)-4-methyl-1,3-bis(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,6,9-trione
CID 24809232
(5R,7S)-9-acetyl-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 163187684
(1S,5S,7S)-9-acetyl-8-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-8-ene-10,11-dione
CID 163090115
(1S,5R,7S)-9-acetyl-10-hydroxy-4,4-dimethyl-7-(3-methylbut-2-enyl)tricyclo[5.3.1.01,5]undec-9-ene-8,11-dione
CID 135528662
1-(3-methylbut-2-enyl)-3,6-diazoniatricyclo[4.3.1.13,8]undecan-9-one
CID 4614602
(1E,11E,14S)-2-hydroxy-11,15-dimethyl-14-(3-methylbut-2-enyl)-17,18-dioxo-9-oxatricyclo[12.3.1.03,8]octadeca-1,3,5,7,11,15-hexaene-4-carbaldehyde
CID 177385306
7-hydroxy-6-methyl-1-(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 123623973
formaldehyde;2-[1-(3-methylbut-2-enyl)cyclopropyl]acetaldehyde
CID 87279246
2-tert-butyl-4a-[(E)-3-chlorobut-2-enyl]-5,6,7,7a-tetrahydrocyclopenta[d][1,3]dioxin-4-one
CID 5370992

Frequently Asked Questions

What is the IUPAC name of (1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione?
The IUPAC name of (1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione (CID 23731136) is (1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione.
What is the SMILES notation for (1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione?
The canonical SMILES for (1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione is CC(C)=CC[C@@]12CCC[C@@](CC=C(C)C)(C1=O)[C@H]1O[C@H]1C2=O.
What is the InChIKey of (1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione?
The InChIKey is CBEARGOOOUGHQF-WQCNXYOZSA-N. The full InChI is InChI=1S/C19H26O3/c1-12(2)6-10-18-8-5-9-19(17(18)21,11-7-13(3)4)16-14(22-16)15(18)20/h6-7,14,16H,5,8-11H2,1-4H3/t14-,16-,18+,19-/m0/s1.
What are the key properties of (1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione?
(1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione has a molecular weight of 302.41 g/mol, XLogP of 3.77, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4R,6S)-1,6-bis(3-methylbut-2-enyl)-3-oxatricyclo[4.3.1.02,4]decane-5,10-dione is sourced from PubChem (CID 23731136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).