tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate

C22H30O8 — CID 14898182

IUPACtetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H]2[C@H]3CCC(C(=O)OC)(C(=O)OC)C[C@@H]3C=C[C@@H]2C1
InChIInChI=1S/C22H30O8/c1-27-17(23)21(18(24)28-2)9-7-15-13(11-21)5-6-14-12-22(19(25)29-3,20(26)30-4)10-8-16(14)15/h5-6,13-16H,7-12H2,1-4H3/t13-,14+,15-,16+
InChIKeyXBUWWOQIVSWZSH-GEEKYZPCSA-N
MW422.47 g/mol
LogP2.05
Rot. Bonds4

About tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate

tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate (PubChem CID 14898182) has the molecular formula C22H30O8 and a molecular weight of 422.47 g/mol. Its IUPAC name is tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate.

Molecular Properties

Compound Nametetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate
PubChem CID14898182
Molecular FormulaC22H30O8
Molecular Weight422.47 g/mol
Exact Mass422.19
IUPAC Nametetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate
SMILESCOC(=O)C1(C(=O)OC)CC[C@H]2[C@H]3CCC(C(=O)OC)(C(=O)OC)C[C@@H]3C=C[C@@H]2C1
InChIInChI=1S/C22H30O8/c1-27-17(23)21(18(24)28-2)9-7-15-13(11-21)5-6-14-12-22(19(25)29-3,20(26)30-4)10-8-16(14)15/h5-6,13-16H,7-12H2,1-4H3/t13-,14+,15-,16+
InChIKeyXBUWWOQIVSWZSH-GEEKYZPCSA-N
XLogP2.05
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.47
LogP ≤ 52.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate?
The IUPAC name of tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate (CID 14898182) is tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate.
What is the SMILES notation for tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate?
The canonical SMILES for tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate is COC(=O)C1(C(=O)OC)CC[C@H]2[C@H]3CCC(C(=O)OC)(C(=O)OC)C[C@@H]3C=C[C@@H]2C1.
What is the InChIKey of tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate?
The InChIKey is XBUWWOQIVSWZSH-GEEKYZPCSA-N. The full InChI is InChI=1S/C22H30O8/c1-27-17(23)21(18(24)28-2)9-7-15-13(11-21)5-6-14-12-22(19(25)29-3,20(26)30-4)10-8-16(14)15/h5-6,13-16H,7-12H2,1-4H3/t13-,14+,15-,16+.
What are the key properties of tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate?
tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate has a molecular weight of 422.47 g/mol, XLogP of 2.05, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tetramethyl (4aS,4bR,8aS,10aR)-1,3,4,4a,4b,5,6,8,8a,10a-decahydrophenanthrene-2,2,7,7-tetracarboxylate is sourced from PubChem (CID 14898182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).