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

C19H26O4 — CID 10567569

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] (E)-3-methoxyprop-2-enoate
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C/OC)[C@@H]2C
InChIInChI=1S/C19H26O4/c1-12(2)15-11-19(4)13(3)17(23-18(21)8-9-22-5)7-6-14(19)10-16(15)20/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8+/t13-,15-,17+,19+/m0/s1
InChIKeyRVNUBTNISVJUOW-CAGCKDRYSA-N
MW318.41 g/mol
LogP3.59
Rot. Bonds4

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] (E)-3-methoxyprop-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] (E)-3-methoxyprop-2-enoate (PubChem CID 10567569) has the molecular formula C19H26O4 and a molecular weight of 318.41 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] (E)-3-methoxyprop-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] (E)-3-methoxyprop-2-enoate
PubChem CID10567569
Molecular FormulaC19H26O4
Molecular Weight318.41 g/mol
Exact Mass318.18
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] (E)-3-methoxyprop-2-enoate
SMILESC=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C/OC)[C@@H]2C
InChIInChI=1S/C19H26O4/c1-12(2)15-11-19(4)13(3)17(23-18(21)8-9-22-5)7-6-14(19)10-16(15)20/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8+/t13-,15-,17+,19+/m0/s1
InChIKeyRVNUBTNISVJUOW-CAGCKDRYSA-N
XLogP3.59
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.41
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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,2R,7S,8aR)-1,8a-dimethyl-6-oxo-7-prop-1-en-2-yl-1,2,3,4,7,8-hexahydronaphthalen-2-yl] (E)-3-methoxyprop-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] (E)-3-methoxyprop-2-enoate (CID 10567569) 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] (E)-3-methoxyprop-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] (E)-3-methoxyprop-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] (E)-3-methoxyprop-2-enoate is C=C(C)[C@@H]1C[C@@]2(C)C(=CC1=O)CC[C@@H](OC(=O)/C=C/OC)[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] (E)-3-methoxyprop-2-enoate?
The InChIKey is RVNUBTNISVJUOW-CAGCKDRYSA-N. The full InChI is InChI=1S/C19H26O4/c1-12(2)15-11-19(4)13(3)17(23-18(21)8-9-22-5)7-6-14(19)10-16(15)20/h8-10,13,15,17H,1,6-7,11H2,2-5H3/b9-8+/t13-,15-,17+,19+/m0/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] (E)-3-methoxyprop-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] (E)-3-methoxyprop-2-enoate has a molecular weight of 318.41 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 4 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] (E)-3-methoxyprop-2-enoate is sourced from PubChem (CID 10567569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).