(1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid

C19H24O6 — CID 139594753

IUPAC(1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1C=C[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
InChIInChI=1S/C19H24O6/c1-9-7-18-8-19(9,25)6-5-11(18)10-3-4-12(20)17(2,16(23)24)13(10)14(18)15(21)22/h3-4,10-14,20,25H,1,5-8H2,2H3,(H,21,22)(H,23,24)/t10?,11-,12-,13+,14+,17+,18-,19-/m0/s1
InChIKeyDNMIABHHKIGIKM-SOJNWOLKSA-N
MW348.40 g/mol
LogP1.43
Rot. Bonds2

About (1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid

(1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid (PubChem CID 139594753) has the molecular formula C19H24O6 and a molecular weight of 348.40 g/mol. Its IUPAC name is (1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid.

Molecular Properties

Compound Name(1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid
PubChem CID139594753
Molecular FormulaC19H24O6
Molecular Weight348.40 g/mol
Exact Mass348.16
IUPAC Name(1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2C1C=C[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O
InChIInChI=1S/C19H24O6/c1-9-7-18-8-19(9,25)6-5-11(18)10-3-4-12(20)17(2,16(23)24)13(10)14(18)15(21)22/h3-4,10-14,20,25H,1,5-8H2,2H3,(H,21,22)(H,23,24)/t10?,11-,12-,13+,14+,17+,18-,19-/m0/s1
InChIKeyDNMIABHHKIGIKM-SOJNWOLKSA-N
XLogP1.43
TPSA115.06 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 51.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid?
The IUPAC name of (1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid (CID 139594753) is (1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid.
What is the SMILES notation for (1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid?
The canonical SMILES for (1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid is C=C1C[C@]23C[C@@]1(O)CC[C@H]2C1C=C[C@H](O)[C@@](C)(C(=O)O)[C@H]1[C@@H]3C(=O)O.
What is the InChIKey of (1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid?
The InChIKey is DNMIABHHKIGIKM-SOJNWOLKSA-N. The full InChI is InChI=1S/C19H24O6/c1-9-7-18-8-19(9,25)6-5-11(18)10-3-4-12(20)17(2,16(23)24)13(10)14(18)15(21)22/h3-4,10-14,20,25H,1,5-8H2,2H3,(H,21,22)(H,23,24)/t10?,11-,12-,13+,14+,17+,18-,19-/m0/s1.
What are the key properties of (1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid?
(1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 1.43, 2 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3R,4S,5S,9S,12S)-5,12-dihydroxy-4-methyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadec-6-ene-2,4-dicarboxylic acid is sourced from PubChem (CID 139594753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).