methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate

C21H32O5 — CID 10546745

IUPACmethyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate
SMILESC=C[C@@]1(C)CC[C@H]2[C@]3(C)[C@@H](C(=O)OC)OC(=O)C(C)(C)[C@H]3CC[C@]2(C)O1
InChIInChI=1S/C21H32O5/c1-8-19(4)11-9-14-20(5,26-19)12-10-13-18(2,3)17(23)25-15(16(22)24-7)21(13,14)6/h8,13-15H,1,9-12H2,2-7H3/t13-,14-,15-,19+,20+,21-/m1/s1
InChIKeyZKQGNVVUMBWBFH-RPRBLNOCSA-N
MW364.48 g/mol
LogP3.66
Rot. Bonds2

About methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate

methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate (PubChem CID 10546745) has the molecular formula C21H32O5 and a molecular weight of 364.48 g/mol. Its IUPAC name is methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate.

Molecular Properties

Compound Namemethyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate
PubChem CID10546745
Molecular FormulaC21H32O5
Molecular Weight364.48 g/mol
Exact Mass364.22
IUPAC Namemethyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate
SMILESC=C[C@@]1(C)CC[C@H]2[C@]3(C)[C@@H](C(=O)OC)OC(=O)C(C)(C)[C@H]3CC[C@]2(C)O1
InChIInChI=1S/C21H32O5/c1-8-19(4)11-9-14-20(5,26-19)12-10-13-18(2,3)17(23)25-15(16(22)24-7)21(13,14)6/h8,13-15H,1,9-12H2,2-7H3/t13-,14-,15-,19+,20+,21-/m1/s1
InChIKeyZKQGNVVUMBWBFH-RPRBLNOCSA-N
XLogP3.66
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.48
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate with MolForge

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Related Compounds

(3S,4aS,6aR,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-1,2,5,6,6a,9,10,10b-octahydrobenzo[f]chromen-8-one
CID 100918282
(3R,4aS,6aR,7S,10aR,10bR)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene-7-carboxylic acid
CID 100955925
2-[(2R,5S,8aR)-5-(carboxymethyl)-2-ethenyl-2,5,8a-trimethyl-3,4,4a,6,7,8-hexahydrochromen-6-yl]-2-methylpropanoic acid
CID 23815278
(4aR,8S,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 91748730
(3S,4aS,6aS,8S,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11483610
(3R,4aR,6aR,8R,10aS,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 162998852
(3S,4aS,6aS,8R,10aR,10bS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-8-ol
CID 11370235
[(3R,4aR,6aS,7R,10aS,10bS)-3-ethenyl-3,4a,7,10a-tetramethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromen-7-yl]methyl acetate
CID 163017574
(3S,4aS,10aR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 10039893
(3S,4aR,6aR,10aR,10bR)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 11872219
(3R,4aR,6aS,10aS)-3-ethenyl-3,4a,7,7,10a-pentamethyl-2,5,6,6a,8,9,10,10b-octahydro-1H-benzo[f]chromene
CID 134450924
methyl 2-(3-ethenyl-1,3,9-trimethyl-7-oxo-2,6-dioxatricyclo[7.3.1.05,13]tridecan-10-yl)-2-methylpropanoate
CID 78384817

Frequently Asked Questions

What is the IUPAC name of methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate?
The IUPAC name of methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate (CID 10546745) is methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate.
What is the SMILES notation for methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate?
The canonical SMILES for methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate is C=C[C@@]1(C)CC[C@H]2[C@]3(C)[C@@H](C(=O)OC)OC(=O)C(C)(C)[C@H]3CC[C@]2(C)O1.
What is the InChIKey of methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate?
The InChIKey is ZKQGNVVUMBWBFH-RPRBLNOCSA-N. The full InChI is InChI=1S/C21H32O5/c1-8-19(4)11-9-14-20(5,26-19)12-10-13-18(2,3)17(23)25-15(16(22)24-7)21(13,14)6/h8,13-15H,1,9-12H2,2-7H3/t13-,14-,15-,19+,20+,21-/m1/s1.
What are the key properties of methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate?
methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate has a molecular weight of 364.48 g/mol, XLogP of 3.66, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,4aS,6aS,8R,10aS,10bR)-8-ethenyl-4,4,6a,8,10b-pentamethyl-3-oxo-4a,5,6,9,10,10a-hexahydro-1H-pyrano[3,4-f]chromene-1-carboxylate is sourced from PubChem (CID 10546745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).