3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid

C26H34O7 — CID 170989753

IUPAC3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid
SMILESC=C1[C@@]2(C)C[C@@H]3[C@](C)(C=CC(=C(C)C)[C@@]3(C)CCC(=O)O)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIInChI=1S/C26H34O7/c1-14(2)16-9-12-24(6)17(22(16,4)11-10-18(27)28)13-23(5)15(3)26(24,21(31)33-8)20(30)25(7,32)19(23)29/h9,12,17,32H,3,10-11,13H2,1-2,4-8H3,(H,27,28)/t17-,22+,23+,24-,25-,26-/m0/s1
InChIKeyOXAPBGPMLBMPSU-QFRJCEMRSA-N
MW458.55 g/mol
LogP3.41
Rot. Bonds4

About 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid

3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid (PubChem CID 170989753) has the molecular formula C26H34O7 and a molecular weight of 458.55 g/mol. Its IUPAC name is 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid.

Molecular Properties

Compound Name3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid
PubChem CID170989753
Molecular FormulaC26H34O7
Molecular Weight458.55 g/mol
Exact Mass458.23
IUPAC Name3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid
SMILESC=C1[C@@]2(C)C[C@@H]3[C@](C)(C=CC(=C(C)C)[C@@]3(C)CCC(=O)O)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O
InChIInChI=1S/C26H34O7/c1-14(2)16-9-12-24(6)17(22(16,4)11-10-18(27)28)13-23(5)15(3)26(24,21(31)33-8)20(30)25(7,32)19(23)29/h9,12,17,32H,3,10-11,13H2,1-2,4-8H3,(H,27,28)/t17-,22+,23+,24-,25-,26-/m0/s1
InChIKeyOXAPBGPMLBMPSU-QFRJCEMRSA-N
XLogP3.41
TPSA117.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.55
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid?
The IUPAC name of 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid (CID 170989753) is 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid.
What is the SMILES notation for 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid?
The canonical SMILES for 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid is C=C1[C@@]2(C)C[C@@H]3[C@](C)(C=CC(=C(C)C)[C@@]3(C)CCC(=O)O)[C@]1(C(=O)OC)C(=O)[C@@](C)(O)C2=O.
What is the InChIKey of 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid?
The InChIKey is OXAPBGPMLBMPSU-QFRJCEMRSA-N. The full InChI is InChI=1S/C26H34O7/c1-14(2)16-9-12-24(6)17(22(16,4)11-10-18(27)28)13-23(5)15(3)26(24,21(31)33-8)20(30)25(7,32)19(23)29/h9,12,17,32H,3,10-11,13H2,1-2,4-8H3,(H,27,28)/t17-,22+,23+,24-,25-,26-/m0/s1.
What are the key properties of 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid?
3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid has a molecular weight of 458.55 g/mol, XLogP of 3.41, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S,6S,7S,9R,11S)-11-hydroxy-1-methoxycarbonyl-2,6,9,11-tetramethyl-13-methylidene-10,12-dioxo-5-propan-2-ylidene-6-tricyclo[7.3.1.02,7]tridec-3-enyl]propanoic acid is sourced from PubChem (CID 170989753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).