(3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate

C25H41ClO5 — CID 73086421

IUPAC(3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
SMILESCC(=O)OCC(O)COC(=O)C1C(C)(Cl)CCC2C3(C)CCCC(C)(C)C3CCC12C
InChIInChI=1S/C25H41ClO5/c1-16(27)30-14-17(28)15-31-21(29)20-24(5)12-8-18-22(2,3)10-7-11-23(18,4)19(24)9-13-25(20,6)26/h17-20,28H,7-15H2,1-6H3
InChIKeyUQAIPZBSWVAVJG-UHFFFAOYSA-N
MW457.05 g/mol
LogP5.11
Rot. Bonds5

About (3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate

(3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate (PubChem CID 73086421) has the molecular formula C25H41ClO5 and a molecular weight of 457.05 g/mol. Its IUPAC name is (3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate.

Molecular Properties

Compound Name(3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
PubChem CID73086421
Molecular FormulaC25H41ClO5
Molecular Weight457.05 g/mol
Exact Mass456.26
IUPAC Name(3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
SMILESCC(=O)OCC(O)COC(=O)C1C(C)(Cl)CCC2C3(C)CCCC(C)(C)C3CCC12C
InChIInChI=1S/C25H41ClO5/c1-16(27)30-14-17(28)15-31-21(29)20-24(5)12-8-18-22(2,3)10-7-11-23(18,4)19(24)9-13-25(20,6)26/h17-20,28H,7-15H2,1-6H3
InChIKeyUQAIPZBSWVAVJG-UHFFFAOYSA-N
XLogP5.11
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.05
LogP ≤ 55.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4bR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
CID 11753850
[(2S)-2-acetyloxy-3-hydroxypropyl] (2S,4bR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
CID 101336119
[(2S)-2-acetyloxy-3-hydroxypropyl] (1S,2S,4aR,4bR,8aR,10aS)-2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
CID 163036159
(3-acetyloxy-2-hydroxypropyl) 4b,8,8,10a-tetramethyl-2-methylidene-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate
CID 85243288
[(2S)-3-acetyloxy-2-hydroxypropyl] (1R,4aR,4bS,8aR,10aR)-2,4b,8,8,10a-pentamethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthrene-1-carboxylate
CID 101025385
methyl (1R,4'R,4aS,4bR,5'R,8aR,10aS)-4',5'-bis(hydroxymethyl)-4b,8,8,10a-tetramethylspiro[1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-2,2'-1,3-dioxolane]-1-carboxylate
CID 10928014
[2-[(3S,4aR,6aS,10aS,10bR)-3,4a,7,7,10a-pentamethyl-1-oxo-2,5,6,6a,8,9,10,10b-octahydrobenzo[f]chromen-3-yl]-2-hydroxyethyl] acetate
CID 15226676
2-[(1S,2S,4aR,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 906658
2-[(1R,2S,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]ethyl acetate
CID 40539116
[(1'S,4'aS,8'aS)-5',5',8'a-trimethylspiro[1,3-dioxolane-2,2'-3,4,4a,6,7,8-hexahydro-1H-naphthalene]-1'-yl]methyl acetate
CID 23642987
[(1S,4bS,10aR)-2-formyl-4b,8,8,10a-tetramethyl-4,4a,5,6,7,8a,9,10-octahydro-1H-phenanthren-1-yl]methyl acetate
CID 23425393
1-[(1R,2R,4aS,8aS)-2-hydroxy-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-1-yl]propan-2-one
CID 11832362

Frequently Asked Questions

What is the IUPAC name of (3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The IUPAC name of (3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate (CID 73086421) is (3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate.
What is the SMILES notation for (3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The canonical SMILES for (3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate is CC(=O)OCC(O)COC(=O)C1C(C)(Cl)CCC2C3(C)CCCC(C)(C)C3CCC12C.
What is the InChIKey of (3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
The InChIKey is UQAIPZBSWVAVJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H41ClO5/c1-16(27)30-14-17(28)15-31-21(29)20-24(5)12-8-18-22(2,3)10-7-11-23(18,4)19(24)9-13-25(20,6)26/h17-20,28H,7-15H2,1-6H3.
What are the key properties of (3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate?
(3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate has a molecular weight of 457.05 g/mol, XLogP of 5.11, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-acetyloxy-2-hydroxypropyl) 2-chloro-2,4b,8,8,10a-pentamethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthrene-1-carboxylate is sourced from PubChem (CID 73086421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).