(1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione

C27H44O5Si — CID 71499430

IUPAC(1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOCO[C@H]1C[C@@]2(CC=C(C)C)C(=O)[C@@H](C(=O)C([Si](C)(C)C)=C2OC)[C@]1(C)CCC=C(C)C
InChIInChI=1S/C27H44O5Si/c1-18(2)12-11-14-26(5)20(32-17-30-6)16-27(15-13-19(3)4)24(29)21(26)22(28)23(25(27)31-7)33(8,9)10/h12-13,20-21H,11,14-17H2,1-10H3/t20-,21+,26+,27-/m0/s1
InChIKeyXKZQRDCOZHTDNA-BEYVDOMISA-N
MW476.73 g/mol
LogP6.02
Rot. Bonds10

About (1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione

(1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione (PubChem CID 71499430) has the molecular formula C27H44O5Si and a molecular weight of 476.73 g/mol. Its IUPAC name is (1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione.

Molecular Properties

Compound Name(1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione
PubChem CID71499430
Molecular FormulaC27H44O5Si
Molecular Weight476.73 g/mol
Exact Mass476.30
IUPAC Name(1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione
SMILESCOCO[C@H]1C[C@@]2(CC=C(C)C)C(=O)[C@@H](C(=O)C([Si](C)(C)C)=C2OC)[C@]1(C)CCC=C(C)C
InChIInChI=1S/C27H44O5Si/c1-18(2)12-11-14-26(5)20(32-17-30-6)16-27(15-13-19(3)4)24(29)21(26)22(28)23(25(27)31-7)33(8,9)10/h12-13,20-21H,11,14-17H2,1-10H3/t20-,21+,26+,27-/m0/s1
InChIKeyXKZQRDCOZHTDNA-BEYVDOMISA-N
XLogP6.02
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.73
LogP ≤ 56.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(9R)-6,9-dimethoxy-2,9-dimethyl-5-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-7-trimethylsilyltricyclo[3.3.1.01,3]non-6-en-8-one
CID 90139134
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
(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
(1S,5R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 162866652
(1R,6R,7S)-3-[hydroxy(phenyl)methylidene]-6-methyl-1,7-bis(3-methylbut-2-enyl)-6-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,4,9-trione
CID 102524374
(1S,5R,7S,8R)-8-methyl-3,5,7-tris(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)bicyclo[3.3.1]nonane-2,9-dione
CID 102298548
(1S,5R,7S,8R)-3-chloro-4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-1-(2-methylpropanoyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 135029754
(3S,7R,8S)-6,8-dimethoxy-2-methyl-7-(3-methylbut-2-enyl)-2-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-5-en-4-one
CID 71109639
(1R,3R,7R,8S,10S)-4-methoxy-8,10-dimethyl-3-(3-methylbut-2-enyl)-10-(4-methylpent-3-enyl)-9-oxatricyclo[5.2.1.03,8]dec-4-ene
CID 90139121
4-methoxy-8-methyl-5,7-bis(3-methylbut-2-enyl)-1-(2-methylpropanoyl)-8-(4-methyl-4-triethylsilyloxypentyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione
CID 78096257
(1R,3S,4R,5R,7S)-4-methyl-1,3,7-tris(3-methylbut-2-enyl)-4-(4-methylpent-3-enyl)-5-(2-methylpropanoyl)-8-oxabicyclo[5.2.1]decane-6,9,10-trione
CID 102129926
(1S,5R,7S,8S)-7-hydroxy-4-methoxy-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methyl-4-triethylsilyloxypentyl)bicyclo[3.3.1]non-3-ene-2,9-dione
CID 71499450

Frequently Asked Questions

What is the IUPAC name of (1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione?
The IUPAC name of (1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione (CID 71499430) is (1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione.
What is the SMILES notation for (1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione?
The canonical SMILES for (1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione is COCO[C@H]1C[C@@]2(CC=C(C)C)C(=O)[C@@H](C(=O)C([Si](C)(C)C)=C2OC)[C@]1(C)CCC=C(C)C.
What is the InChIKey of (1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione?
The InChIKey is XKZQRDCOZHTDNA-BEYVDOMISA-N. The full InChI is InChI=1S/C27H44O5Si/c1-18(2)12-11-14-26(5)20(32-17-30-6)16-27(15-13-19(3)4)24(29)21(26)22(28)23(25(27)31-7)33(8,9)10/h12-13,20-21H,11,14-17H2,1-10H3/t20-,21+,26+,27-/m0/s1.
What are the key properties of (1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione?
(1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione has a molecular weight of 476.73 g/mol, XLogP of 6.02, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R,7S,8S)-4-methoxy-7-(methoxymethoxy)-8-methyl-5-(3-methylbut-2-enyl)-8-(4-methylpent-3-enyl)-3-trimethylsilylbicyclo[3.3.1]non-3-ene-2,9-dione is sourced from PubChem (CID 71499430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).