[(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate

C26H38O7 — CID 163041895

IUPAC[(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)/C1=C/C[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C26H38O7/c1-15-9-8-10-21-25(15,6)13-11-16(2)26(21,7)14-12-20-22(30-17(3)27)24(32-19(5)29)33-23(20)31-18(4)28/h9,12,16,21-24H,8,10-11,13-14H2,1-7H3/b20-12-/t16-,21+,22-,23-,24-,25+,26+/m1/s1
InChIKeyDCEVVUKCSPESMF-DIRTWKLVSA-N
MW462.58 g/mol
LogP4.84
Rot. Bonds5

About [(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate

[(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate (PubChem CID 163041895) has the molecular formula C26H38O7 and a molecular weight of 462.58 g/mol. Its IUPAC name is [(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate.

Molecular Properties

Compound Name[(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate
PubChem CID163041895
Molecular FormulaC26H38O7
Molecular Weight462.58 g/mol
Exact Mass462.26
IUPAC Name[(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate
SMILESCC(=O)O[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)/C1=C/C[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12
InChIInChI=1S/C26H38O7/c1-15-9-8-10-21-25(15,6)13-11-16(2)26(21,7)14-12-20-22(30-17(3)27)24(32-19(5)29)33-23(20)31-18(4)28/h9,12,16,21-24H,8,10-11,13-14H2,1-7H3/b20-12-/t16-,21+,22-,23-,24-,25+,26+/m1/s1
InChIKeyDCEVVUKCSPESMF-DIRTWKLVSA-N
XLogP4.84
TPSA88.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate?
The IUPAC name of [(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate (CID 163041895) is [(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate.
What is the SMILES notation for [(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate?
The canonical SMILES for [(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate is CC(=O)O[C@@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)/C1=C/C[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CCC[C@H]12.
What is the InChIKey of [(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate?
The InChIKey is DCEVVUKCSPESMF-DIRTWKLVSA-N. The full InChI is InChI=1S/C26H38O7/c1-15-9-8-10-21-25(15,6)13-11-16(2)26(21,7)14-12-20-22(30-17(3)27)24(32-19(5)29)33-23(20)31-18(4)28/h9,12,16,21-24H,8,10-11,13-14H2,1-7H3/b20-12-/t16-,21+,22-,23-,24-,25+,26+/m1/s1.
What are the key properties of [(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate?
[(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate has a molecular weight of 462.58 g/mol, XLogP of 4.84, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3R,4Z,5S)-4-[2-[(1S,2R,4aR,8aR)-1,2,4a,5-tetramethyl-2,3,4,7,8,8a-hexahydronaphthalen-1-yl]ethylidene]-2,5-diacetyloxyoxolan-3-yl] acetate is sourced from PubChem (CID 163041895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).