[(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate

C24H34O7 — CID 91609130

IUPAC[(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@@H]1C=C(C)C(=O)[C@@H](OC(C)=O)[C@H]1[C@H](C)CC(C=C(C)C)OC(C)=O
InChIInChI=1S/C24H34O7/c1-9-14(4)24(28)31-20-12-16(6)22(27)23(30-18(8)26)21(20)15(5)11-19(10-13(2)3)29-17(7)25/h9-10,12,15,19-21,23H,11H2,1-8H3/t15-,19?,20-,21+,23+/m1/s1
InChIKeyFXMXMXIDRIRCHF-AQKLVGJDSA-N
MW434.53 g/mol
LogP3.87
Rot. Bonds8

About [(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate

[(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate (PubChem CID 91609130) has the molecular formula C24H34O7 and a molecular weight of 434.53 g/mol. Its IUPAC name is [(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate.

Molecular Properties

Compound Name[(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate
PubChem CID91609130
Molecular FormulaC24H34O7
Molecular Weight434.53 g/mol
Exact Mass434.23
IUPAC Name[(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate
SMILESCC=C(C)C(=O)O[C@@H]1C=C(C)C(=O)[C@@H](OC(C)=O)[C@H]1[C@H](C)CC(C=C(C)C)OC(C)=O
InChIInChI=1S/C24H34O7/c1-9-14(4)24(28)31-20-12-16(6)22(27)23(30-18(8)26)21(20)15(5)11-19(10-13(2)3)29-17(7)25/h9-10,12,15,19-21,23H,11H2,1-8H3/t15-,19?,20-,21+,23+/m1/s1
InChIKeyFXMXMXIDRIRCHF-AQKLVGJDSA-N
XLogP3.87
TPSA95.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.87
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate?
The IUPAC name of [(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate (CID 91609130) is [(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate.
What is the SMILES notation for [(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate?
The canonical SMILES for [(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate is CC=C(C)C(=O)O[C@@H]1C=C(C)C(=O)[C@@H](OC(C)=O)[C@H]1[C@H](C)CC(C=C(C)C)OC(C)=O.
What is the InChIKey of [(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate?
The InChIKey is FXMXMXIDRIRCHF-AQKLVGJDSA-N. The full InChI is InChI=1S/C24H34O7/c1-9-14(4)24(28)31-20-12-16(6)22(27)23(30-18(8)26)21(20)15(5)11-19(10-13(2)3)29-17(7)25/h9-10,12,15,19-21,23H,11H2,1-8H3/t15-,19?,20-,21+,23+/m1/s1.
What are the key properties of [(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate?
[(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate has a molecular weight of 434.53 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S,6S)-5-acetyloxy-6-[(2R)-4-acetyloxy-6-methylhept-5-en-2-yl]-3-methyl-4-oxocyclohex-2-en-1-yl] 2-methylbut-2-enoate is sourced from PubChem (CID 91609130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).