2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid

C25H36O4 — CID 162814831

IUPAC2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid
SMILESC/C1=C/C[C@@H]2[C@H](C(C(=O)O)C(=O)O)CC[C@@]2(C)C/C=C(\C)CC=C2[C@H]1CC[C@@H]2C
InChIInChI=1S/C25H36O4/c1-15-5-8-18-16(2)6-9-19(18)17(3)7-10-21-20(22(23(26)27)24(28)29)12-14-25(21,4)13-11-15/h7-8,11,16,19-22H,5-6,9-10,12-14H2,1-4H3,(H,26,27)(H,28,29)/b15-11+,17-7-,18-8?/t16-,19-,20+,21+,25+/m0/s1
InChIKeyOVLRNGJHUUCIHT-ZKTRIPMKSA-N
MW400.56 g/mol
LogP5.85
Rot. Bonds3

About 2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid

2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid (PubChem CID 162814831) has the molecular formula C25H36O4 and a molecular weight of 400.56 g/mol. Its IUPAC name is 2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid.

Molecular Properties

Compound Name2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid
PubChem CID162814831
Molecular FormulaC25H36O4
Molecular Weight400.56 g/mol
Exact Mass400.26
IUPAC Name2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid
SMILESC/C1=C/C[C@@H]2[C@H](C(C(=O)O)C(=O)O)CC[C@@]2(C)C/C=C(\C)CC=C2[C@H]1CC[C@@H]2C
InChIInChI=1S/C25H36O4/c1-15-5-8-18-16(2)6-9-19(18)17(3)7-10-21-20(22(23(26)27)24(28)29)12-14-25(21,4)13-11-15/h7-8,11,16,19-22H,5-6,9-10,12-14H2,1-4H3,(H,26,27)(H,28,29)/b15-11+,17-7-,18-8?/t16-,19-,20+,21+,25+/m0/s1
InChIKeyOVLRNGJHUUCIHT-ZKTRIPMKSA-N
XLogP5.85
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.56
LogP ≤ 55.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid with MolForge

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Related Compounds

(1S,2E,5S,6S,9R,11E)-2,9,12,16-tetramethyl-6-propan-2-yltricyclo[13.3.0.05,9]octadeca-2,11,15-triene
CID 162422405
(2S)-2-[(1S,2Z,5R,6R,9S,11R,12S,14E,16R)-11,12,16-trihydroxy-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,14-dienyl]propanoic acid
CID 169491975
1-[(1S,3aS,8aR)-3a,6-dimethyl-2,3,4,7,8,8a-hexahydro-1H-azulen-1-yl]ethanone
CID 11805884
(5E,9E)-3a,6,10-trimethyl-1-propan-2-yl-2,3,4,7,8,11,12,12a-octahydro-1H-cyclopenta[11]annulen-11-ol
CID 164666008
1,4,6-trimethyl-7-propan-2-yl-1,2,3,3a-tetrahydroazulene
CID 175828959
3,10,14-trimethyl-6-propan-2-yltricyclo[9.3.0.03,7]tetradeca-1(14),11-diene
CID 14379068
(Z,6S)-6-[(1R,3R,6S,7S,9Z,11S,14R)-14-hydroxy-3,10,14-trimethyl-12-oxo-6-tricyclo[9.3.0.03,7]tetradec-9-enyl]-2-methylhept-2-enal
CID 162864729
(3aR,5Z,9R,10E,12aR)-9-hydroperoxy-3a,6,10-trimethyl-1-propan-2-yl-1,3,4,7,8,9,12,12a-octahydrocyclopenta[11]annulen-2-one
CID 46888281
8-(hydroxymethyl)-1,4-dimethyl-12-(6-methylhepta-3,5-dien-2-yl)tricyclo[9.3.0.03,7]tetradeca-3(7),8-dien-6-one
CID 163109361
(1R,4R,11S,12R)-1,4-dimethyl-12-[(2S,3Z)-6-methylhepta-3,5-dien-2-yl]-6-oxotricyclo[9.3.0.03,7]tetradeca-3(7),8-diene-8-carbaldehyde
CID 139589868
(1R,6S,7S)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
CID 25245021
(2R,6R,8R)-1,3-dimethyl-8-propan-2-yltricyclo[4.4.0.02,7]dec-3-ene
CID 163187113

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid?
The IUPAC name of 2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid (CID 162814831) is 2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid.
What is the SMILES notation for 2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid?
The canonical SMILES for 2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid is C/C1=C/C[C@@H]2[C@H](C(C(=O)O)C(=O)O)CC[C@@]2(C)C/C=C(\C)CC=C2[C@H]1CC[C@@H]2C.
What is the InChIKey of 2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid?
The InChIKey is OVLRNGJHUUCIHT-ZKTRIPMKSA-N. The full InChI is InChI=1S/C25H36O4/c1-15-5-8-18-16(2)6-9-19(18)17(3)7-10-21-20(22(23(26)27)24(28)29)12-14-25(21,4)13-11-15/h7-8,11,16,19-22H,5-6,9-10,12-14H2,1-4H3,(H,26,27)(H,28,29)/b15-11+,17-7-,18-8?/t16-,19-,20+,21+,25+/m0/s1.
What are the key properties of 2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid?
2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid has a molecular weight of 400.56 g/mol, XLogP of 5.85, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,2Z,5R,6R,9S,11E,16S)-2,9,12,16-tetramethyl-6-tricyclo[13.3.0.05,9]octadeca-2,11,14-trienyl]propanedioic acid is sourced from PubChem (CID 162814831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).