methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate

C17H26O3 — CID 162874606

IUPACmethyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCCC(COC)=C2C1
InChIInChI=1S/C17H26O3/c1-12(16(18)20-4)13-7-9-17(2)8-5-6-14(11-19-3)15(17)10-13/h13H,1,5-11H2,2-4H3/t13-,17-/m1/s1
InChIKeyVHAMMMBVSJRQOV-CXAGYDPISA-N
MW278.39 g/mol
LogP3.65
Rot. Bonds4

About methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate

methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate (PubChem CID 162874606) has the molecular formula C17H26O3 and a molecular weight of 278.39 g/mol. Its IUPAC name is methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate.

Molecular Properties

Compound Namemethyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
PubChem CID162874606
Molecular FormulaC17H26O3
Molecular Weight278.39 g/mol
Exact Mass278.19
IUPAC Namemethyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate
SMILESC=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCCC(COC)=C2C1
InChIInChI=1S/C17H26O3/c1-12(16(18)20-4)13-7-9-17(2)8-5-6-14(11-19-3)15(17)10-13/h13H,1,5-11H2,2-4H3/t13-,17-/m1/s1
InChIKeyVHAMMMBVSJRQOV-CXAGYDPISA-N
XLogP3.65
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.39
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
The IUPAC name of methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate (CID 162874606) is methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate.
What is the SMILES notation for methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
The canonical SMILES for methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate is C=C(C(=O)OC)[C@@H]1CC[C@@]2(C)CCCC(COC)=C2C1.
What is the InChIKey of methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
The InChIKey is VHAMMMBVSJRQOV-CXAGYDPISA-N. The full InChI is InChI=1S/C17H26O3/c1-12(16(18)20-4)13-7-9-17(2)8-5-6-14(11-19-3)15(17)10-13/h13H,1,5-11H2,2-4H3/t13-,17-/m1/s1.
What are the key properties of methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate?
methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate has a molecular weight of 278.39 g/mol, XLogP of 3.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2R,4aR)-8-(methoxymethyl)-4a-methyl-2,3,4,5,6,7-hexahydro-1H-naphthalen-2-yl]prop-2-enoate is sourced from PubChem (CID 162874606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).