[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate

C23H32O5 — CID 162897986

IUPAC[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate
SMILESCC(=O)OC[C@H](C)/C=C\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C
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/h7,10-11,15-16,21H,8-9,12-13H2,1-6H3/b10-7-/t15-,16+,21-,23-/m1/s1
InChIKeyJIJBMACTNXVQDV-PTZIMETCSA-N
MW388.50 g/mol
LogP4.33
Rot. Bonds5

About [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate

[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate (PubChem CID 162897986) has the molecular formula C23H32O5 and a molecular weight of 388.50 g/mol. Its IUPAC name is [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate.

Molecular Properties

Compound Name[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate
PubChem CID162897986
Molecular FormulaC23H32O5
Molecular Weight388.50 g/mol
Exact Mass388.22
IUPAC Name[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate
SMILESCC(=O)OC[C@H](C)/C=C\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C
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/h7,10-11,15-16,21H,8-9,12-13H2,1-6H3/b10-7-/t15-,16+,21-,23-/m1/s1
InChIKeyJIJBMACTNXVQDV-PTZIMETCSA-N
XLogP4.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.50
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate?
The IUPAC name of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate (CID 162897986) is [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate.
What is the SMILES notation for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate?
The canonical SMILES for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate is CC(=O)OC[C@H](C)/C=C\C(=O)O[C@@H]1CCC2=CC(=O)C(=C(C)C)C[C@]2(C)[C@H]1C.
What is the InChIKey of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate?
The InChIKey is JIJBMACTNXVQDV-PTZIMETCSA-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/h7,10-11,15-16,21H,8-9,12-13H2,1-6H3/b10-7-/t15-,16+,21-,23-/m1/s1.
What are the key properties of [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate?
[(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate has a molecular weight of 388.50 g/mol, XLogP of 4.33, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,8aR)-1,8a-dimethyl-6-oxo-7-propan-2-ylidene-2,3,4,8-tetrahydro-1H-naphthalen-2-yl] (Z,4R)-5-acetyloxy-4-methylpent-2-enoate is sourced from PubChem (CID 162897986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).