(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate

C20H26O6-2 — CID 25203277

IUPAC(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]
InChIInChI=1S/C20H28O6/c1-10-6-19-9-20(10,26)5-4-12(19)17(2)7-11(21)8-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1
InChIKeyDBFXNHHIIKEXPP-JOJUGDBLSA-L
MW362.42 g/mol
LogP-0.62
Rot. Bonds2

About (1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate

(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate (PubChem CID 25203277) has the molecular formula C20H26O6-2 and a molecular weight of 362.42 g/mol. Its IUPAC name is (1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate.

Molecular Properties

Compound Name(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
PubChem CID25203277
Molecular FormulaC20H26O6-2
Molecular Weight362.42 g/mol
Exact Mass362.17
IUPAC Name(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate
SMILESC=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-]
InChIInChI=1S/C20H28O6/c1-10-6-19-9-20(10,26)5-4-12(19)17(2)7-11(21)8-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1
InChIKeyDBFXNHHIIKEXPP-JOJUGDBLSA-L
XLogP-0.62
TPSA120.72 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.42
LogP ≤ 5-0.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
The IUPAC name of (1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate (CID 25203277) is (1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate.
What is the SMILES notation for (1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
The canonical SMILES for (1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate is C=C1C[C@]23C[C@@]1(O)CC[C@H]2[C@]1(C)C[C@H](O)C[C@@](C)(C(=O)[O-])[C@H]1[C@@H]3C(=O)[O-].
What is the InChIKey of (1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
The InChIKey is DBFXNHHIIKEXPP-JOJUGDBLSA-L. The full InChI is InChI=1S/C20H28O6/c1-10-6-19-9-20(10,26)5-4-12(19)17(2)7-11(21)8-18(3,16(24)25)14(17)13(19)15(22)23/h11-14,21,26H,1,4-9H2,2-3H3,(H,22,23)(H,24,25)/p-2/t11-,12-,13+,14-,17-,18+,19-,20-/m0/s1.
What are the key properties of (1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate?
(1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate has a molecular weight of 362.42 g/mol, XLogP of -0.62, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,3S,4R,6S,8S,9S,12S)-6,12-dihydroxy-4,8-dimethyl-13-methylidenetetracyclo[10.2.1.01,9.03,8]pentadecane-2,4-dicarboxylate is sourced from PubChem (CID 25203277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).