tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate

C30H46O10 — CID 155930446

IUPACtetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC1=C(C(=O)OC(C)(C)C)[C@@H]2C(C(=O)OC(C)(C)C)C(OC)=C(C(=O)OC(C)(C)C)[C@@H]2C1C(=O)OC(C)(C)C
InChIInChI=1S/C30H46O10/c1-27(2,3)37-23(31)17-15-16(19(21(17)35-13)25(33)39-29(7,8)9)20(26(34)40-30(10,11)12)22(36-14)18(15)24(32)38-28(4,5)6/h15-17,20H,1-14H3/t15-,16+,17?,20?/m0/s1
InChIKeyBJGQBCYIROXAMY-RIGHFQGKSA-N
MW566.69 g/mol
LogP4.65
Rot. Bonds6

About tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate

tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate (PubChem CID 155930446) has the molecular formula C30H46O10 and a molecular weight of 566.69 g/mol. Its IUPAC name is tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Nametetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
PubChem CID155930446
Molecular FormulaC30H46O10
Molecular Weight566.69 g/mol
Exact Mass566.31
IUPAC Nametetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCOC1=C(C(=O)OC(C)(C)C)[C@@H]2C(C(=O)OC(C)(C)C)C(OC)=C(C(=O)OC(C)(C)C)[C@@H]2C1C(=O)OC(C)(C)C
InChIInChI=1S/C30H46O10/c1-27(2,3)37-23(31)17-15-16(19(21(17)35-13)25(33)39-29(7,8)9)20(26(34)40-30(10,11)12)22(36-14)18(15)24(32)38-28(4,5)6/h15-17,20H,1-14H3/t15-,16+,17?,20?/m0/s1
InChIKeyBJGQBCYIROXAMY-RIGHFQGKSA-N
XLogP4.65
TPSA123.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (2S,3S)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 15315317
tert-butyl (2R,3R)-3-(4-methoxyphenyl)oxirane-2-carboxylate
CID 135529667
tert-butyl 2,3,4-trimethoxybenzoate
CID 63897006
ditert-butyl benzene-1,4-dicarboxylate;hydrazine
CID 70440346
[2-methoxy-3-[(2-methylpropan-2-yl)oxycarbonyl]-4-pyridinyl]boronic acid
CID 175662927
5-O-tert-butyl 3-O-methyl 4-(4-methoxyphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 46914021
ditert-butyl 4-(2-chlorophenyl)-2,6-dimethyl-3,4-dihydropyridine-3,5-dicarboxylate
CID 74693773
tert-butyl 3-bromo-2-hydroxy-6-methoxybenzoate
CID 170993430
3-O-tert-butyl 1-O-methyl 4,5,6-tritert-butylbenzene-1,3-dicarboxylate
CID 546774
ditert-butyl (1S,2R,3S,4S)-4-hydroxy-2-(4-methoxyphenyl)-4-methyl-6-oxocyclohexane-1,3-dicarboxylate
CID 41032739
tert-butyl (2S,3R)-3-phenyloxirane-2-carboxylate
CID 12750086
tert-butyl 2-methoxy-6-methylbenzoate
CID 122173281

Frequently Asked Questions

What is the IUPAC name of tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate (CID 155930446) is tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate is COC1=C(C(=O)OC(C)(C)C)[C@@H]2C(C(=O)OC(C)(C)C)C(OC)=C(C(=O)OC(C)(C)C)[C@@H]2C1C(=O)OC(C)(C)C.
What is the InChIKey of tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The InChIKey is BJGQBCYIROXAMY-RIGHFQGKSA-N. The full InChI is InChI=1S/C30H46O10/c1-27(2,3)37-23(31)17-15-16(19(21(17)35-13)25(33)39-29(7,8)9)20(26(34)40-30(10,11)12)22(36-14)18(15)24(32)38-28(4,5)6/h15-17,20H,1-14H3/t15-,16+,17?,20?/m0/s1.
What are the key properties of tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate has a molecular weight of 566.69 g/mol, XLogP of 4.65, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetratert-butyl (3aS,6aS)-2,5-dimethoxy-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 155930446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).