methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate

C22H34O4 — CID 51655415

IUPACmethyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate
SMILESCOC/C(=C/C(=O)OC)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C22H34O4/c1-15-12-18(23)20-21(2,3)10-7-11-22(20,4)17(15)9-8-16(14-25-5)13-19(24)26-6/h12-13,17,20H,7-11,14H2,1-6H3/b16-13+/t17-,20-,22+/m1/s1
InChIKeyRBRBCQOZLYVCRZ-ICOPTDMOSA-N
MW362.51 g/mol
LogP4.49
Rot. Bonds6

About methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate

methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate (PubChem CID 51655415) has the molecular formula C22H34O4 and a molecular weight of 362.51 g/mol. Its IUPAC name is methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate.

Molecular Properties

Compound Namemethyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate
PubChem CID51655415
Molecular FormulaC22H34O4
Molecular Weight362.51 g/mol
Exact Mass362.25
IUPAC Namemethyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate
SMILESCOC/C(=C/C(=O)OC)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C
InChIInChI=1S/C22H34O4/c1-15-12-18(23)20-21(2,3)10-7-11-22(20,4)17(15)9-8-16(14-25-5)13-19(24)26-6/h12-13,17,20H,7-11,14H2,1-6H3/b16-13+/t17-,20-,22+/m1/s1
InChIKeyRBRBCQOZLYVCRZ-ICOPTDMOSA-N
XLogP4.49
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.51
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate?
The IUPAC name of methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate (CID 51655415) is methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate.
What is the SMILES notation for methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate?
The canonical SMILES for methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate is COC/C(=C/C(=O)OC)CC[C@@H]1C(C)=CC(=O)[C@@H]2C(C)(C)CCC[C@@]12C.
What is the InChIKey of methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate?
The InChIKey is RBRBCQOZLYVCRZ-ICOPTDMOSA-N. The full InChI is InChI=1S/C22H34O4/c1-15-12-18(23)20-21(2,3)10-7-11-22(20,4)17(15)9-8-16(14-25-5)13-19(24)26-6/h12-13,17,20H,7-11,14H2,1-6H3/b16-13+/t17-,20-,22+/m1/s1.
What are the key properties of methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate?
methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate has a molecular weight of 362.51 g/mol, XLogP of 4.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-5-[(1R,4aR,8aS)-2,5,5,8a-tetramethyl-4-oxo-4a,6,7,8-tetrahydro-1H-naphthalen-1-yl]-3-(methoxymethyl)pent-2-enoate is sourced from PubChem (CID 51655415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).