[(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate

C26H34O6 — CID 162924160

IUPAC[(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate
SMILESC=C1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)CC[C@H](C(C)C)[C@@H](OC(=O)c3ccccc3)[C@H]12
InChIInChI=1S/C26H34O6/c1-15(2)20-12-13-26(6)22(23(20)32-25(29)19-10-8-7-9-11-19)16(3)14-21(30-17(4)27)24(26)31-18(5)28/h7-11,15,20-24H,3,12-14H2,1-2,4-6H3/t20-,21-,22+,23-,24+,26+/m1/s1
InChIKeyJZUQIIZXUMLRBA-CUMUNZOQSA-N
MW442.55 g/mol
LogP4.72
Rot. Bonds5

About [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate

[(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate (PubChem CID 162924160) has the molecular formula C26H34O6 and a molecular weight of 442.55 g/mol. Its IUPAC name is [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate.

Molecular Properties

Compound Name[(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate
PubChem CID162924160
Molecular FormulaC26H34O6
Molecular Weight442.55 g/mol
Exact Mass442.24
IUPAC Name[(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate
SMILESC=C1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)CC[C@H](C(C)C)[C@@H](OC(=O)c3ccccc3)[C@H]12
InChIInChI=1S/C26H34O6/c1-15(2)20-12-13-26(6)22(23(20)32-25(29)19-10-8-7-9-11-19)16(3)14-21(30-17(4)27)24(26)31-18(5)28/h7-11,15,20-24H,3,12-14H2,1-2,4-6H3/t20-,21-,22+,23-,24+,26+/m1/s1
InChIKeyJZUQIIZXUMLRBA-CUMUNZOQSA-N
XLogP4.72
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.55
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate with MolForge

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Related Compounds

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CID 11867995
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
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[(1R)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
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(10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl) benzoate
CID 74041564
[(1R,2R,3aR,5S,6E,9S,10S,13S,13aS)-10,13-diacetyloxy-1-benzoyloxy-2,3a-dihydroxy-2,5,8,8-tetramethyl-12-methylidene-4-oxo-1,3,5,9,10,11,13,13a-octahydrocyclopenta[12]annulen-9-yl] benzoate
CID 10009729
[(1S,3S,7R,9R)-8-acetyloxy-5,5,11,11-tetramethyl-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-yl] benzoate
CID 139184888
1-[(1R,3R,4S)-3-hydroxy-1-methyl-4-propan-2-ylcyclohexyl]ethyl benzoate
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CID 163043177
[(8R,9S,13S,14S,16R,17R)-16,17-diacetyloxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-3-yl] benzoate
CID 656637

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate?
The IUPAC name of [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate (CID 162924160) is [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate.
What is the SMILES notation for [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate?
The canonical SMILES for [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate is C=C1C[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@]2(C)CC[C@H](C(C)C)[C@@H](OC(=O)c3ccccc3)[C@H]12.
What is the InChIKey of [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate?
The InChIKey is JZUQIIZXUMLRBA-CUMUNZOQSA-N. The full InChI is InChI=1S/C26H34O6/c1-15(2)20-12-13-26(6)22(23(20)32-25(29)19-10-8-7-9-11-19)16(3)14-21(30-17(4)27)24(26)31-18(5)28/h7-11,15,20-24H,3,12-14H2,1-2,4-6H3/t20-,21-,22+,23-,24+,26+/m1/s1.
What are the key properties of [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate?
[(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate has a molecular weight of 442.55 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,4aS,5R,6R,8aR)-5,6-diacetyloxy-4a-methyl-8-methylidene-2-propan-2-yl-1,2,3,4,5,6,7,8a-octahydronaphthalen-1-yl] benzoate is sourced from PubChem (CID 162924160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).