[(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate

C21H36O2 — CID 134577052

IUPAC[(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(C)CC1C
InChIInChI=1S/C21H36O2/c1-14-13-21(6)16(12-17(14)23-15(2)22)8-9-18-19(3,4)10-7-11-20(18,21)5/h14,16-18H,7-13H2,1-6H3/t14?,16-,17+,18-,20-,21-/m0/s1
InChIKeyKQHNLMFFGZCFSU-IFANOYMFSA-N
MW320.52 g/mol
LogP5.60
Rot. Bonds1

About [(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate

[(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate (PubChem CID 134577052) has the molecular formula C21H36O2 and a molecular weight of 320.52 g/mol. Its IUPAC name is [(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate.

Molecular Properties

Compound Name[(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
PubChem CID134577052
Molecular FormulaC21H36O2
Molecular Weight320.52 g/mol
Exact Mass320.27
IUPAC Name[(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate
SMILESCC(=O)O[C@@H]1C[C@@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(C)CC1C
InChIInChI=1S/C21H36O2/c1-14-13-21(6)16(12-17(14)23-15(2)22)8-9-18-19(3,4)10-7-11-20(18,21)5/h14,16-18H,7-13H2,1-6H3/t14?,16-,17+,18-,20-,21-/m0/s1
InChIKeyKQHNLMFFGZCFSU-IFANOYMFSA-N
XLogP5.60
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500320.52
LogP ≤ 55.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze [(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate with MolForge

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Related Compounds

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CID 162888948
[(1R,2R,4R)-7,7-dimethyl-2-bicyclo[2.2.1]heptanyl] acetate
CID 13094010
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CID 10596580
(1,3-diacetyloxy-3b,6,6,9a-tetramethyl-3,3a,4,5,5a,7,8,9,9b,10,11,11a-dodecahydro-1H-naphtho[2,1-e][2]benzofuran-11-yl) acetate
CID 14589183
[(1S,2S,4S,9S,10R,13R,14S)-2,14-dihydroxy-5,5,9-trimethyl-14-tetracyclo[11.2.1.01,10.04,9]hexadecanyl]methyl 3-methylbut-2-enoate
CID 91885108
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[(1S,3S,3aR,4S,5aS,5bR,7aS,11aS,11bR,13S,13aS,13bS)-1,13-diacetyloxy-3,5b,8,8,11a,13a-hexamethyl-1,3,3a,4,5,5a,6,7,7a,9,10,11,11b,12,13,13b-hexadecahydrophenanthro[2,1-e][2]benzofuran-4-yl] acetate
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[(1R,2R)-2-methylcyclohexyl] acetate
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[(1S,2S)-2-methylcyclopentyl] acetate
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[(1R,4R,4aS,8aS)-4-hydroxy-3,4a,8,8-tetramethyl-4-[2-(5-oxo-2H-furan-3-yl)ethyl]-2,3,5,6,7,8a-hexahydro-1H-naphthalen-1-yl] acetate
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Frequently Asked Questions

What is the IUPAC name of [(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate?
The IUPAC name of [(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate (CID 134577052) is [(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate.
What is the SMILES notation for [(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate?
The canonical SMILES for [(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate is CC(=O)O[C@@H]1C[C@@H]2CC[C@H]3C(C)(C)CCC[C@]3(C)[C@@]2(C)CC1C.
What is the InChIKey of [(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate?
The InChIKey is KQHNLMFFGZCFSU-IFANOYMFSA-N. The full InChI is InChI=1S/C21H36O2/c1-14-13-21(6)16(12-17(14)23-15(2)22)8-9-18-19(3,4)10-7-11-20(18,21)5/h14,16-18H,7-13H2,1-6H3/t14?,16-,17+,18-,20-,21-/m0/s1.
What are the key properties of [(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate?
[(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate has a molecular weight of 320.52 g/mol, XLogP of 5.60, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4aS,4bS,8aS,10aS)-3,4a,4b,8,8-pentamethyl-2,3,4,5,6,7,8a,9,10,10a-decahydro-1H-phenanthren-2-yl] acetate is sourced from PubChem (CID 134577052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).