[(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate

C18H28O2 — CID 18448264

IUPAC[(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1CCCC2CC3CCCCC3CC21
InChIInChI=1S/C18H28O2/c1-12(2)18(19)20-17-9-5-8-15-10-13-6-3-4-7-14(13)11-16(15)17/h13-17H,1,3-11H2,2H3/t13?,14?,15?,16?,17-/m1/s1
InChIKeyNUXLUNXSCCCPIB-RXXRUYGPSA-N
MW276.42 g/mol
LogP4.49
Rot. Bonds2

About [(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate

[(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate (PubChem CID 18448264) has the molecular formula C18H28O2 and a molecular weight of 276.42 g/mol. Its IUPAC name is [(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate.

Molecular Properties

Compound Name[(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate
PubChem CID18448264
Molecular FormulaC18H28O2
Molecular Weight276.42 g/mol
Exact Mass276.21
IUPAC Name[(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate
SMILESC=C(C)C(=O)O[C@@H]1CCCC2CC3CCCCC3CC21
InChIInChI=1S/C18H28O2/c1-12(2)18(19)20-17-9-5-8-15-10-13-6-3-4-7-14(13)11-16(15)17/h13-17H,1,3-11H2,2H3/t13?,14?,15?,16?,17-/m1/s1
InChIKeyNUXLUNXSCCCPIB-RXXRUYGPSA-N
XLogP4.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate?
The IUPAC name of [(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate (CID 18448264) is [(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate.
What is the SMILES notation for [(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate?
The canonical SMILES for [(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate is C=C(C)C(=O)O[C@@H]1CCCC2CC3CCCCC3CC21.
What is the InChIKey of [(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate?
The InChIKey is NUXLUNXSCCCPIB-RXXRUYGPSA-N. The full InChI is InChI=1S/C18H28O2/c1-12(2)18(19)20-17-9-5-8-15-10-13-6-3-4-7-14(13)11-16(15)17/h13-17H,1,3-11H2,2H3/t13?,14?,15?,16?,17-/m1/s1.
What are the key properties of [(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate?
[(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate has a molecular weight of 276.42 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1,2,3,4,4a,5,6,7,8,8a,9,9a,10,10a-tetradecahydroanthracen-1-yl] 2-methylprop-2-enoate is sourced from PubChem (CID 18448264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).