dimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate

C18H26O4 — CID 618821

IUPACdimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate
SMILESCOC(=O)C1C2CCCCC2=C2CCCCC2C1C(=O)OC
InChIInChI=1S/C18H26O4/c1-21-17(19)15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)16(15)18(20)22-2/h13-16H,3-10H2,1-2H3
InChIKeyLLNXADBLTXNPSW-UHFFFAOYSA-N
MW306.40 g/mol
LogP3.26
Rot. Bonds2

About dimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate

dimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate (PubChem CID 618821) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is dimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate
PubChem CID618821
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namedimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate
SMILESCOC(=O)C1C2CCCCC2=C2CCCCC2C1C(=O)OC
InChIInChI=1S/C18H26O4/c1-21-17(19)15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)16(15)18(20)22-2/h13-16H,3-10H2,1-2H3
InChIKeyLLNXADBLTXNPSW-UHFFFAOYSA-N
XLogP3.26
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate?
The IUPAC name of dimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate (CID 618821) is dimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate?
The canonical SMILES for dimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate is COC(=O)C1C2CCCCC2=C2CCCCC2C1C(=O)OC.
What is the InChIKey of dimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate?
The InChIKey is LLNXADBLTXNPSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26O4/c1-21-17(19)15-13-9-5-3-7-11(13)12-8-4-6-10-14(12)16(15)18(20)22-2/h13-16H,3-10H2,1-2H3.
What are the key properties of dimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate?
dimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate has a molecular weight of 306.40 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydrophenanthrene-9,10-dicarboxylate is sourced from PubChem (CID 618821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).