ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate

C18H28O6 — CID 10914772

IUPACethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@]12CC[C@@]1(C)OC(=O)C[C@@H]1C2(C)C
InChIInChI=1S/C18H28O6/c1-7-21-14(20)13-18(24-16(4,5)23-13)9-8-17(6)11(15(18,2)3)10-12(19)22-17/h11,13H,7-10H2,1-6H3/t11-,13+,17-,18-/m1/s1
InChIKeyCPZSRPHMKZAYTF-CWMCZYRISA-N
MW340.42 g/mol
LogP2.58
Rot. Bonds2

About ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate

ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate (PubChem CID 10914772) has the molecular formula C18H28O6 and a molecular weight of 340.42 g/mol. Its IUPAC name is ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate.

Molecular Properties

Compound Nameethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate
PubChem CID10914772
Molecular FormulaC18H28O6
Molecular Weight340.42 g/mol
Exact Mass340.19
IUPAC Nameethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate
SMILESCCOC(=O)[C@@H]1OC(C)(C)O[C@]12CC[C@@]1(C)OC(=O)C[C@@H]1C2(C)C
InChIInChI=1S/C18H28O6/c1-7-21-14(20)13-18(24-16(4,5)23-13)9-8-17(6)11(15(18,2)3)10-12(19)22-17/h11,13H,7-10H2,1-6H3/t11-,13+,17-,18-/m1/s1
InChIKeyCPZSRPHMKZAYTF-CWMCZYRISA-N
XLogP2.58
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.42
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate?
The IUPAC name of ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate (CID 10914772) is ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate.
What is the SMILES notation for ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate?
The canonical SMILES for ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate is CCOC(=O)[C@@H]1OC(C)(C)O[C@]12CC[C@@]1(C)OC(=O)C[C@@H]1C2(C)C.
What is the InChIKey of ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate?
The InChIKey is CPZSRPHMKZAYTF-CWMCZYRISA-N. The full InChI is InChI=1S/C18H28O6/c1-7-21-14(20)13-18(24-16(4,5)23-13)9-8-17(6)11(15(18,2)3)10-12(19)22-17/h11,13H,7-10H2,1-6H3/t11-,13+,17-,18-/m1/s1.
What are the key properties of ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate?
ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate has a molecular weight of 340.42 g/mol, XLogP of 2.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3'aR,4R,5S,7'aR)-2,2,4',4',7'a-pentamethyl-2'-oxospiro[1,3-dioxolane-5,5'-3,3a,6,7-tetrahydro-1-benzofuran]-4-carboxylate is sourced from PubChem (CID 10914772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).