2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate

C20H32O2 — CID 70032504

IUPAC2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)[C@@]12CCCC[C@H]1C[C@@H]1CCCC[C@@H]1C2
InChIInChI=1S/C20H32O2/c1-4-18(21)22-19(2,3)20-12-8-7-11-17(20)13-15-9-5-6-10-16(15)14-20/h4,15-17H,1,5-14H2,2-3H3/t15-,16+,17-,20+/m0/s1
InChIKeySAVNZVOBJGRWMC-PFRQMTDMSA-N
MW304.47 g/mol
LogP5.27
Rot. Bonds3

About 2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate

2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate (PubChem CID 70032504) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is 2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate.

Molecular Properties

Compound Name2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate
PubChem CID70032504
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate
SMILESC=CC(=O)OC(C)(C)[C@@]12CCCC[C@H]1C[C@@H]1CCCC[C@@H]1C2
InChIInChI=1S/C20H32O2/c1-4-18(21)22-19(2,3)20-12-8-7-11-17(20)13-15-9-5-6-10-16(15)14-20/h4,15-17H,1,5-14H2,2-3H3/t15-,16+,17-,20+/m0/s1
InChIKeySAVNZVOBJGRWMC-PFRQMTDMSA-N
XLogP5.27
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate with MolForge

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Related Compounds

2-(3-tricyclo[5.3.0.03,9]decanyl)propan-2-yl 2-methylprop-2-enoate
CID 91020888
1,1-dicyclohexylethyl prop-2-enoate
CID 23450575
(1-cyclohexyl-2-prop-2-enoyloxycyclohexyl) 2-methylprop-2-enoate
CID 141485230
tert-butyl prop-2-enoate;cyclohexanol
CID 135319447
[1-prop-2-enoyloxy-1-(1-tricyclo[5.2.1.02,6]decanyl)ethyl] 2-methylprop-2-enoate
CID 90686956
tert-butyl prop-2-enoate;cyclopentatetracontane
CID 174869509
tert-butyl prop-2-enoate;cycloicosane
CID 174934602
tert-butyl prop-2-enoate;cyclononadecane
CID 174964635
2-(7-oxooxepan-2-yl)propan-2-yl prop-2-enoate
CID 20736048
[(4aR,8aS,9aS,10aR)-9a-hydroxy-1,2,3,4,5,6,7,8,8a,9,10,10a-dodecahydroanthracen-4a-yl] prop-2-enoate
CID 20648003
2-(3,5-dimethyl-1-adamantyl)propan-2-yl prop-2-enoate
CID 22228789
2-cycloheptylbutan-2-yl prop-2-enoate
CID 170992142

Frequently Asked Questions

What is the IUPAC name of 2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate?
The IUPAC name of 2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate (CID 70032504) is 2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate.
What is the SMILES notation for 2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate?
The canonical SMILES for 2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate is C=CC(=O)OC(C)(C)[C@@]12CCCC[C@H]1C[C@@H]1CCCC[C@@H]1C2.
What is the InChIKey of 2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate?
The InChIKey is SAVNZVOBJGRWMC-PFRQMTDMSA-N. The full InChI is InChI=1S/C20H32O2/c1-4-18(21)22-19(2,3)20-12-8-7-11-17(20)13-15-9-5-6-10-16(15)14-20/h4,15-17H,1,5-14H2,2-3H3/t15-,16+,17-,20+/m0/s1.
What are the key properties of 2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate?
2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate has a molecular weight of 304.47 g/mol, XLogP of 5.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4aR,8aS,9aS,10aR)-2,3,4,5,6,7,8,8a,9,9a,10,10a-dodecahydro-1H-anthracen-4a-yl]propan-2-yl prop-2-enoate is sourced from PubChem (CID 70032504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).