tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate

C30H46O10 — CID 21141675

IUPACtetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)C(C)(C(=O)OC(C)(C)C)C2C(C(=O)OC(C)(C)C)C(=O)C(C)(C(=O)OC(C)(C)C)C12
InChIInChI=1S/C30H46O10/c1-25(2,3)37-21(33)15-17-18(30(14,19(15)31)24(36)40-28(10,11)12)16(22(34)38-26(4,5)6)20(32)29(17,13)23(35)39-27(7,8)9/h15-18H,1-14H3
InChIKeyRHURWSFYUXBQRT-UHFFFAOYSA-N
MW566.69 g/mol
LogP4.00
Rot. Bonds4

About tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate

tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate (PubChem CID 21141675) has the molecular formula C30H46O10 and a molecular weight of 566.69 g/mol. Its IUPAC name is tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate.

Molecular Properties

Compound Nametetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
PubChem CID21141675
Molecular FormulaC30H46O10
Molecular Weight566.69 g/mol
Exact Mass566.31
IUPAC Nametetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate
SMILESCC(C)(C)OC(=O)C1C(=O)C(C)(C(=O)OC(C)(C)C)C2C(C(=O)OC(C)(C)C)C(=O)C(C)(C(=O)OC(C)(C)C)C12
InChIInChI=1S/C30H46O10/c1-25(2,3)37-21(33)15-17-18(30(14,19(15)31)24(36)40-28(10,11)12)16(22(34)38-26(4,5)6)20(32)29(17,13)23(35)39-27(7,8)9/h15-18H,1-14H3
InChIKeyRHURWSFYUXBQRT-UHFFFAOYSA-N
XLogP4.00
TPSA139.34 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.69
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The IUPAC name of tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate (CID 21141675) is tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate.
What is the SMILES notation for tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The canonical SMILES for tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate is CC(C)(C)OC(=O)C1C(=O)C(C)(C(=O)OC(C)(C)C)C2C(C(=O)OC(C)(C)C)C(=O)C(C)(C(=O)OC(C)(C)C)C12.
What is the InChIKey of tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
The InChIKey is RHURWSFYUXBQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H46O10/c1-25(2,3)37-21(33)15-17-18(30(14,19(15)31)24(36)40-28(10,11)12)16(22(34)38-26(4,5)6)20(32)29(17,13)23(35)39-27(7,8)9/h15-18H,1-14H3.
What are the key properties of tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate?
tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate has a molecular weight of 566.69 g/mol, XLogP of 4.00, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tetratert-butyl (3S,6S)-3,6-dimethyl-2,5-dioxo-1,3a,4,6a-tetrahydropentalene-1,3,4,6-tetracarboxylate is sourced from PubChem (CID 21141675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).