tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate

C18H26O5 — CID 53230465

IUPACtert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate
SMILESC[C@@H]1OC(=O)[C@H]2C(=O)[C@H]3CCCC[C@@H]3[C@H](C(=O)OC(C)(C)C)[C@H]21
InChIInChI=1S/C18H26O5/c1-9-12-13(17(21)23-18(2,3)4)10-7-5-6-8-11(10)15(19)14(12)16(20)22-9/h9-14H,5-8H2,1-4H3/t9-,10-,11-,12+,13-,14+/m0/s1
InChIKeyGZZMTFYVQJCQKY-ARFNZGECSA-N
MW322.40 g/mol
LogP2.51
Rot. Bonds1

About tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate

tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate (PubChem CID 53230465) has the molecular formula C18H26O5 and a molecular weight of 322.40 g/mol. Its IUPAC name is tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate
PubChem CID53230465
Molecular FormulaC18H26O5
Molecular Weight322.40 g/mol
Exact Mass322.18
IUPAC Nametert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate
SMILESC[C@@H]1OC(=O)[C@H]2C(=O)[C@H]3CCCC[C@@H]3[C@H](C(=O)OC(C)(C)C)[C@H]21
InChIInChI=1S/C18H26O5/c1-9-12-13(17(21)23-18(2,3)4)10-7-5-6-8-11(10)15(19)14(12)16(20)22-9/h9-14H,5-8H2,1-4H3/t9-,10-,11-,12+,13-,14+/m0/s1
InChIKeyGZZMTFYVQJCQKY-ARFNZGECSA-N
XLogP2.51
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.40
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate with MolForge

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Related Compounds

tert-butyl (1S,6R)-bicyclo[4.1.0]heptane-7-carboxylate
CID 101004944
tert-butyl (2R,6S)-2-[(Z)-2-[(3S,3aR,4S,4aR,8aR,9aS)-3-methyl-1-oxo-3a,4,4a,5,6,7,8,8a,9,9a-decahydro-3H-benzo[f][2]benzofuran-4-yl]ethenyl]-6-methylpiperidine-1-carboxylate
CID 102244937
tert-butyl (1S,3aS,9bS)-3-oxo-2,3a,4,5a,6,7,8,9,9a,9b-decahydro-1H-chromeno[3,4-c]pyrrole-1-carboxylate
CID 58907305
tert-butyl N-[(3S)-9-methyl-2-oxooxonan-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 130204947
tert-butyl (1S,3S,5R,7R)-4,8-dioxoadamantane-2-carboxylate
CID 101281107
tert-butyl (4S,5R)-3-oxo-2-oxabicyclo[2.2.2]octane-5-carboxylate
CID 170245620
tert-butyl (4bS,8aR)-10-oxo-5,6,7,8,8a,9-hexahydro-4bH-phenanthrene-9-carboxylate
CID 135036034
tert-butyl cyclododecanecarboxylate
CID 154013086
tert-butyl (4R,5R)-4-methyl-2-oxo-1,3-dioxane-5-carboxylate
CID 101097758
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
tert-butyl 2-[1-methoxy-2-methyl-3-(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)-3-oxopropyl]bicyclo[4.1.0]heptane-7-carboxylate
CID 163522562
tert-butyl (5R)-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 91040516

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate?
The IUPAC name of tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate (CID 53230465) is tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate.
What is the SMILES notation for tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate?
The canonical SMILES for tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate is C[C@@H]1OC(=O)[C@H]2C(=O)[C@H]3CCCC[C@@H]3[C@H](C(=O)OC(C)(C)C)[C@H]21.
What is the InChIKey of tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate?
The InChIKey is GZZMTFYVQJCQKY-ARFNZGECSA-N. The full InChI is InChI=1S/C18H26O5/c1-9-12-13(17(21)23-18(2,3)4)10-7-5-6-8-11(10)15(19)14(12)16(20)22-9/h9-14H,5-8H2,1-4H3/t9-,10-,11-,12+,13-,14+/m0/s1.
What are the key properties of tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate?
tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate has a molecular weight of 322.40 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,3aR,4aS,8aS,9S,9aR)-1-methyl-3,4-dioxo-1,3a,4a,5,6,7,8,8a,9,9a-decahydrobenzo[f][2]benzofuran-9-carboxylate is sourced from PubChem (CID 53230465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).