(1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

C19H24O4 — CID 11415821

IUPAC(1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=C(OC)C(=O)C2(CC=C(C)C)[C@H]3C=C[C@H](C3)C2(C)C1=O
InChIInChI=1S/C19H24O4/c1-11(2)8-9-19-13-7-6-12(10-13)18(19,3)16(20)14(22-4)15(23-5)17(19)21/h6-8,12-13H,9-10H2,1-5H3/t12-,13+,18?,19?/m1/s1
InChIKeyKBCPNCHUPDNJBE-UIBBSWIJSA-N
MW316.40 g/mol
LogP3.20
Rot. Bonds4

About (1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione

(1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (PubChem CID 11415821) has the molecular formula C19H24O4 and a molecular weight of 316.40 g/mol. Its IUPAC name is (1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.

Molecular Properties

Compound Name(1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
PubChem CID11415821
Molecular FormulaC19H24O4
Molecular Weight316.40 g/mol
Exact Mass316.17
IUPAC Name(1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
SMILESCOC1=C(OC)C(=O)C2(CC=C(C)C)[C@H]3C=C[C@H](C3)C2(C)C1=O
InChIInChI=1S/C19H24O4/c1-11(2)8-9-19-13-7-6-12(10-13)18(19,3)16(20)14(22-4)15(23-5)17(19)21/h6-8,12-13H,9-10H2,1-5H3/t12-,13+,18?,19?/m1/s1
InChIKeyKBCPNCHUPDNJBE-UIBBSWIJSA-N
XLogP3.20
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.40
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R,7R)-7-ethenyl-2,3-dimethoxy-7-methyl-6-prop-1-en-2-yl-6,8-dihydro-5H-naphthalene-1,4-dione
CID 637396
Heliotropinone A
CID 10402654
2-Methoxy-5,5-dimethyl-1-propan-2-yl-4,4a-dihydrocyclopenta[b]naphthalene-3,6-dione
CID 11609092
(1S,3S,3aS,6S,6aS,10aR)-8-methoxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
CID 11255928
(3R,3aS,7aR)-6-methoxy-7a-methyl-3-propan-2-yl-2,3,3a,4-tetrahydro-1H-inden-5-one
CID 51003021
(4aR,8aS)-2-methoxy-8a-methyl-3-propan-2-yl-5,8-dihydro-4aH-naphthalene-1,4-dione
CID 101358444
(1R,2S,7S,8R)-1-(2-bromoprop-2-enyl)-5-methoxy-2-methyltricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione
CID 102515851
(1R,3R,3aR,6R,6aR,10aS)-8-hydroxy-3,6,9-trimethyl-1-(2-methylprop-1-enyl)-1,2,3,3a,6,6a-hexahydrocyclopenta[e]naphthalene-7,10-dione
CID 134879453
4-Tert-butyl-5-propan-2-yloxytricyclo[6.2.1.02,7]undeca-2(7),4,9-triene-3,6-dione
CID 134919371
(1S,5S,7S,8R,9S,14S)-12-methoxy-3,7,11,14-tetramethyltetracyclo[6.5.3.01,9.05,9]hexadeca-3,11-diene-10,13-dione
CID 134939417
(4bS,8aS,9S)-9-[(2E,4E)-hexa-2,4-dienoyl]-2,6-dimethoxy-3,7-dimethyl-4b-[(3E,5E)-2-oxohepta-3,5-dienyl]-8a,9-dihydrofluorene-1,4,5,8-tetrone
CID 164666346
(1R,2S,3S,8S,12S,17S)-2-[(2E,4E)-hexa-2,4-dienoyl]-6,15-dimethoxy-5,14,17-trimethylpentacyclo[9.5.3.01,12.03,8.08,12]nonadeca-5,11(19),14-triene-4,7,10,13,16-pentone
CID 164666349

Frequently Asked Questions

What is the IUPAC name of (1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The IUPAC name of (1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione (CID 11415821) is (1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione.
What is the SMILES notation for (1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The canonical SMILES for (1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is COC1=C(OC)C(=O)C2(CC=C(C)C)[C@H]3C=C[C@H](C3)C2(C)C1=O.
What is the InChIKey of (1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
The InChIKey is KBCPNCHUPDNJBE-UIBBSWIJSA-N. The full InChI is InChI=1S/C19H24O4/c1-11(2)8-9-19-13-7-6-12(10-13)18(19,3)16(20)14(22-4)15(23-5)17(19)21/h6-8,12-13H,9-10H2,1-5H3/t12-,13+,18?,19?/m1/s1.
What are the key properties of (1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione?
(1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione has a molecular weight of 316.40 g/mol, XLogP of 3.20, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,8R)-4,5-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)tricyclo[6.2.1.02,7]undeca-4,9-diene-3,6-dione is sourced from PubChem (CID 11415821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).