[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate

C23H32O5 — CID 163048273

IUPAC[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C\[C@@H](C)COC(C)=O)[C@@H]2C
InChIInChI=1S/C23H32O5/c1-14(2)19-12-23(6)16(4)21(9-8-18(23)11-20(19)25)28-22(26)10-7-15(3)13-27-17(5)24/h7,10-11,15-16,19,21H,1,8-9,12-13H2,2-6H3/b10-7-/t15-,16+,19+,21-,23-/m1/s1
InChIKeyWTMPWLYHFOCWAX-KYXSEHIZSA-N
MW388.50 g/mol
LogP4.18
Rot. Bonds6

About [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate

[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate (PubChem CID 163048273) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate.

Molecular Properties

Compound Name[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate
PubChem CID163048273
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C\[C@@H](C)COC(C)=O)[C@@H]2C
InChIInChI=1S/C23H32O5/c1-14(2)19-12-23(6)16(4)21(9-8-18(23)11-20(19)25)28-22(26)10-7-15(3)13-27-17(5)24/h7,10-11,15-16,19,21H,1,8-9,12-13H2,2-6H3/b10-7-/t15-,16+,19+,21-,23-/m1/s1
InChIKeyWTMPWLYHFOCWAX-KYXSEHIZSA-N
XLogP4.18
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate?
The IUPAC name of [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate (CID 163048273) is [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate.
What is the SMILES notation for [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate?
The canonical SMILES for [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate is C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C\[C@@H](C)COC(C)=O)[C@@H]2C.
What is the InChIKey of [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate?
The InChIKey is WTMPWLYHFOCWAX-KYXSEHIZSA-N. The full InChI is InChI=1S/C23H32O5/c1-14(2)19-12-23(6)16(4)21(9-8-18(23)11-20(19)25)28-22(26)10-7-15(3)13-27-17(5)24/h7,10-11,15-16,19,21H,1,8-9,12-13H2,2-6H3/b10-7-/t15-,16+,19+,21-,23-/m1/s1.
What are the key properties of [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate?
[(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate has a molecular weight of 388.50 g/mol, XLogP of 4.18, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate is sourced from PubChem (CID 163048273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).