(1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione

C20H24O5 — CID 102303091

IUPAC(1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione
SMILESCOC1=CC2=C[C@H]3CC4C(C)(C)O[C@@](CC=C(C)C)(C1=O)[C@@]24OC3=O
InChIInChI=1S/C20H24O5/c1-11(2)6-7-19-16(21)14(23-5)10-13-8-12-9-15(18(3,4)25-19)20(13,19)24-17(12)22/h6,8,10,12,15H,7,9H2,1-5H3/t12-,15?,19-,20+/m0/s1
InChIKeyMOUMTMGXKQXSLV-GCHAJIPLSA-N
MW344.41 g/mol
LogP2.86
Rot. Bonds3

About (1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione

(1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione (PubChem CID 102303091) has the molecular formula C20H24O5 and a molecular weight of 344.41 g/mol. Its IUPAC name is (1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione.

Molecular Properties

Compound Name(1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione
PubChem CID102303091
Molecular FormulaC20H24O5
Molecular Weight344.41 g/mol
Exact Mass344.16
IUPAC Name(1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione
SMILESCOC1=CC2=C[C@H]3CC4C(C)(C)O[C@@](CC=C(C)C)(C1=O)[C@@]24OC3=O
InChIInChI=1S/C20H24O5/c1-11(2)6-7-19-16(21)14(23-5)10-13-8-12-9-15(18(3,4)25-19)20(13,19)24-17(12)22/h6,8,10,12,15H,7,9H2,1-5H3/t12-,15?,19-,20+/m0/s1
InChIKeyMOUMTMGXKQXSLV-GCHAJIPLSA-N
XLogP2.86
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.41
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(1S,2S,9R)-9-methoxy-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-5,7-diene-4,10-dione
CID 102303092
(1S,3S,6R,7S)-7-methoxy-5,5-dimethyl-3-(3-methylbut-2-enyl)-4-oxatricyclo[4.3.1.03,7]decan-2-one
CID 11832758
(1S,13S,15R)-6-hydroxy-8-methoxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 101027046
6-hydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 52916109
5-hydroxy-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 54580027
(1S,2S,9S,11R)-4-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]-13,13-dimethyl-11-(3-methylbut-2-enyl)-3,12-dioxatetracyclo[7.4.1.02,7.02,11]tetradeca-4,7-diene-6,10-dione
CID 57395741
(2R,13R,15S)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-7-[(E)-4-methylpent-2-enyl]-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 127043739
(1S,2S)-6,8-bis(methoxymethoxy)-17,17-dimethyl-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 102255912
(1S,13S,15R)-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 102303099
(1S,2S,13S,15R)-6,8-dihydroxy-17,17-dimethyl-5-(2-methylbut-3-en-2-yl)-15-(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraene-10,14-dione
CID 44583731
2-[[17,17-dimethyl-15-(3-methylbut-2-enyl)-10,14-dioxo-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4(9),5,7,11-tetraen-8-yl]oxy]acetic acid
CID 155516833
(2R,13S,15S)-7-[(2E)-3,7-dimethylocta-2,6-dienyl]-6,8-dihydroxy-17,17-dimethyl-5,15-bis(3-methylbut-2-enyl)-3,16-dioxapentacyclo[11.4.1.02,11.02,15.04,9]octadeca-4,6,8,11-tetraene-10,14-dione
CID 18293420

Frequently Asked Questions

What is the IUPAC name of (1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione?
The IUPAC name of (1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione (CID 102303091) is (1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione.
What is the SMILES notation for (1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione?
The canonical SMILES for (1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione is COC1=CC2=C[C@H]3CC4C(C)(C)O[C@@](CC=C(C)C)(C1=O)[C@@]24OC3=O.
What is the InChIKey of (1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione?
The InChIKey is MOUMTMGXKQXSLV-GCHAJIPLSA-N. The full InChI is InChI=1S/C20H24O5/c1-11(2)6-7-19-16(21)14(23-5)10-13-8-12-9-15(18(3,4)25-19)20(13,19)24-17(12)22/h6,8,10,12,15H,7,9H2,1-5H3/t12-,15?,19-,20+/m0/s1.
What are the key properties of (1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione?
(1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione has a molecular weight of 344.41 g/mol, XLogP of 2.86, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,6R,11S)-8-methoxy-4,4-dimethyl-6-(3-methylbut-2-enyl)-5,12-dioxatetracyclo[8.3.1.03,11.06,11]tetradeca-8,10(14)-diene-7,13-dione is sourced from PubChem (CID 102303091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).