(1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane

C26H44O3 — CID 142858889

IUPAC(1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane
SMILESCC.CCC1(C2(C)OCC(C)(C)CO2)CC(=O)[C@@H]2C3CCCC=C3CCC2[C@@H]1C
InChIInChI=1S/C24H38O3.C2H6/c1-6-24(23(5)26-14-22(3,4)15-27-23)13-20(25)21-18(16(24)2)12-11-17-9-7-8-10-19(17)21;1-2/h9,16,18-19,21H,6-8,10-15H2,1-5H3;1-2H3/t16-,18?,19?,21-,24?;/m0./s1
InChIKeyKNZSFMNBSIGLRD-ZSXDJSMSSA-N
MW404.64 g/mol
LogP6.56
Rot. Bonds2

About (1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane

(1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane (PubChem CID 142858889) has the molecular formula C26H44O3 and a molecular weight of 404.64 g/mol. Its IUPAC name is (1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane.

Molecular Properties

Compound Name(1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane
PubChem CID142858889
Molecular FormulaC26H44O3
Molecular Weight404.64 g/mol
Exact Mass404.33
IUPAC Name(1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane
SMILESCC.CCC1(C2(C)OCC(C)(C)CO2)CC(=O)[C@@H]2C3CCCC=C3CCC2[C@@H]1C
InChIInChI=1S/C24H38O3.C2H6/c1-6-24(23(5)26-14-22(3,4)15-27-23)13-20(25)21-18(16(24)2)12-11-17-9-7-8-10-19(17)21;1-2/h9,16,18-19,21H,6-8,10-15H2,1-5H3;1-2H3/t16-,18?,19?,21-,24?;/m0./s1
InChIKeyKNZSFMNBSIGLRD-ZSXDJSMSSA-N
XLogP6.56
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.64
LogP ≤ 56.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane?
The IUPAC name of (1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane (CID 142858889) is (1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane.
What is the SMILES notation for (1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane?
The canonical SMILES for (1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane is CC.CCC1(C2(C)OCC(C)(C)CO2)CC(=O)[C@@H]2C3CCCC=C3CCC2[C@@H]1C.
What is the InChIKey of (1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane?
The InChIKey is KNZSFMNBSIGLRD-ZSXDJSMSSA-N. The full InChI is InChI=1S/C24H38O3.C2H6/c1-6-24(23(5)26-14-22(3,4)15-27-23)13-20(25)21-18(16(24)2)12-11-17-9-7-8-10-19(17)21;1-2/h9,16,18-19,21H,6-8,10-15H2,1-5H3;1-2H3/t16-,18?,19?,21-,24?;/m0./s1.
What are the key properties of (1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane?
(1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane has a molecular weight of 404.64 g/mol, XLogP of 6.56, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4aS)-2-ethyl-1-methyl-2-(2,5,5-trimethyl-1,3-dioxan-2-yl)-1,3,4a,4b,5,6,7,9,10,10a-decahydrophenanthren-4-one;ethane is sourced from PubChem (CID 142858889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).