(1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid

C14H14O8 — CID 101115278

IUPAC(1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid
SMILESCOC(=O)[C@]1(C(=O)O)[C@@H]2[C@@H]3[C@H](C=C[C@@H]21)[C@]3(C(=O)O)C(=O)OC
InChIInChI=1S/C14H14O8/c1-21-11(19)13(9(15)16)5-3-4-6-8(7(5)13)14(6,10(17)18)12(20)22-2/h3-8H,1-2H3,(H,15,16)(H,17,18)/t5-,6-,7-,8-,13-,14-/m0/s1
InChIKeyTUVWCWDOAYDGNJ-DNSFFHLXSA-N
MW310.26 g/mol
LogP-0.46
Rot. Bonds4

About (1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid

(1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid (PubChem CID 101115278) has the molecular formula C14H14O8 and a molecular weight of 310.26 g/mol. Its IUPAC name is (1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid
PubChem CID101115278
Molecular FormulaC14H14O8
Molecular Weight310.26 g/mol
Exact Mass310.07
IUPAC Name(1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid
SMILESCOC(=O)[C@]1(C(=O)O)[C@@H]2[C@@H]3[C@H](C=C[C@@H]21)[C@]3(C(=O)O)C(=O)OC
InChIInChI=1S/C14H14O8/c1-21-11(19)13(9(15)16)5-3-4-6-8(7(5)13)14(6,10(17)18)12(20)22-2/h3-8H,1-2H3,(H,15,16)(H,17,18)/t5-,6-,7-,8-,13-,14-/m0/s1
InChIKeyTUVWCWDOAYDGNJ-DNSFFHLXSA-N
XLogP-0.46
TPSA127.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.26
LogP ≤ 5-0.46
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'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid?
The IUPAC name of (1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid (CID 101115278) is (1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid?
The canonical SMILES for (1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid is COC(=O)[C@]1(C(=O)O)[C@@H]2[C@@H]3[C@H](C=C[C@@H]21)[C@]3(C(=O)O)C(=O)OC.
What is the InChIKey of (1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid?
The InChIKey is TUVWCWDOAYDGNJ-DNSFFHLXSA-N. The full InChI is InChI=1S/C14H14O8/c1-21-11(19)13(9(15)16)5-3-4-6-8(7(5)13)14(6,10(17)18)12(20)22-2/h3-8H,1-2H3,(H,15,16)(H,17,18)/t5-,6-,7-,8-,13-,14-/m0/s1.
What are the key properties of (1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid?
(1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid has a molecular weight of 310.26 g/mol, XLogP of -0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4S,7S,8S)-3,8-bis(methoxycarbonyl)tricyclo[5.1.0.02,4]oct-5-ene-3,8-dicarboxylic acid is sourced from PubChem (CID 101115278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).