3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid

C20H26O6 — CID 11382885

IUPAC3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC(=O)O)OC(=O)[C@@H](C)[C@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C20H26O6/c1-10-8-19-9-12(10)4-5-13(19)20(7-6-14(21)22)15(11(2)17(23)26-20)16(19)18(24)25-3/h11-13,15-16H,1,4-9H2,2-3H3,(H,21,22)/t11-,12+,13+,15-,16+,19-,20+/m0/s1
InChIKeyFTTONYNWWHZYAP-IPCJSRCKSA-N
MW362.42 g/mol
LogP2.56
Rot. Bonds4

About 3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid

3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid (PubChem CID 11382885) has the molecular formula C20H26O6 and a molecular weight of 362.42 g/mol. Its IUPAC name is 3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid
PubChem CID11382885
Molecular FormulaC20H26O6
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid
SMILESC=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC(=O)O)OC(=O)[C@@H](C)[C@H]1[C@@H]3C(=O)OC
InChIInChI=1S/C20H26O6/c1-10-8-19-9-12(10)4-5-13(19)20(7-6-14(21)22)15(11(2)17(23)26-20)16(19)18(24)25-3/h11-13,15-16H,1,4-9H2,2-3H3,(H,21,22)/t11-,12+,13+,15-,16+,19-,20+/m0/s1
InChIKeyFTTONYNWWHZYAP-IPCJSRCKSA-N
XLogP2.56
TPSA89.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid with MolForge

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Related Compounds

Gibberellin A4
CID 92109
Gibberellin A1
CID 5280379
Gibberellin A20
CID 5280481
Gibberellin A9
CID 5281984
Gibberellin A5
CID 5281988
Gibberellin A44
CID 5460372
Gibberellin A29
CID 14605548
Gibberellin A51
CID 5281985
gibberellin A98
CID 101997919
Gibberellin A67
CID 14160516
Gibberellin A60
CID 13071237
Gibberellin A61
CID 14605550

Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid?
The IUPAC name of 3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid (CID 11382885) is 3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid.
What is the SMILES notation for 3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid?
The canonical SMILES for 3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid is C=C1C[C@]23C[C@H]1CC[C@H]2[C@@]1(CCC(=O)O)OC(=O)[C@@H](C)[C@H]1[C@@H]3C(=O)OC.
What is the InChIKey of 3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid?
The InChIKey is FTTONYNWWHZYAP-IPCJSRCKSA-N. The full InChI is InChI=1S/C20H26O6/c1-10-8-19-9-12(10)4-5-13(19)20(7-6-14(21)22)15(11(2)17(23)26-20)16(19)18(24)25-3/h11-13,15-16H,1,4-9H2,2-3H3,(H,21,22)/t11-,12+,13+,15-,16+,19-,20+/m0/s1.
What are the key properties of 3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid?
3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid has a molecular weight of 362.42 g/mol, XLogP of 2.56, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,3S,4S,7S,8R,11R)-2-methoxycarbonyl-4-methyl-12-methylidene-5-oxo-6-oxatetracyclo[9.2.1.01,8.03,7]tetradecan-7-yl]propanoic acid is sourced from PubChem (CID 11382885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).