oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate

C42H56O10 — CID 23531132

IUPACoxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCCCO1)(C3)C2
InChIInChI=1S/C42H56O10/c1-20-26-12-27(29-18-49-36(44)33(26)29)28(20)17-40(3,34-25-8-7-24(11-25)32(34)31-21(2)35(43)51-37(31)45)38(46)52-42-15-22-10-23(16-42)14-41(13-22,19-42)39(47)50-30-6-4-5-9-48-30/h20-34H,4-19H2,1-3H3
InChIKeyDPKDOVOVCKTBLY-UHFFFAOYSA-N
MW720.90 g/mol
LogP6.02
Rot. Bonds8

About oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate

oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate (PubChem CID 23531132) has the molecular formula C42H56O10 and a molecular weight of 720.90 g/mol. Its IUPAC name is oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate.

Molecular Properties

Compound Nameoxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate
PubChem CID23531132
Molecular FormulaC42H56O10
Molecular Weight720.90 g/mol
Exact Mass720.39
IUPAC Nameoxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate
SMILESCC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCCCO1)(C3)C2
InChIInChI=1S/C42H56O10/c1-20-26-12-27(29-18-49-36(44)33(26)29)28(20)17-40(3,34-25-8-7-24(11-25)32(34)31-21(2)35(43)51-37(31)45)38(46)52-42-15-22-10-23(16-42)14-41(13-22,19-42)39(47)50-30-6-4-5-9-48-30/h20-34H,4-19H2,1-3H3
InChIKeyDPKDOVOVCKTBLY-UHFFFAOYSA-N
XLogP6.02
TPSA131.50 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.90
LogP ≤ 56.02
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'}

Analyze oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate?
The IUPAC name of oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate (CID 23531132) is oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate.
What is the SMILES notation for oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate?
The canonical SMILES for oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate is CC1C(=O)OC(=O)C1C1C2CCC(C2)C1C(C)(CC1C(C)C2CC1C1COC(=O)C21)C(=O)OC12CC3CC(C1)CC(C(=O)OC1CCCCO1)(C3)C2.
What is the InChIKey of oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate?
The InChIKey is DPKDOVOVCKTBLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H56O10/c1-20-26-12-27(29-18-49-36(44)33(26)29)28(20)17-40(3,34-25-8-7-24(11-25)32(34)31-21(2)35(43)51-37(31)45)38(46)52-42-15-22-10-23(16-42)14-41(13-22,19-42)39(47)50-30-6-4-5-9-48-30/h20-34H,4-19H2,1-3H3.
What are the key properties of oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate?
oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate has a molecular weight of 720.90 g/mol, XLogP of 6.02, 8 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-yl 3-[2-methyl-2-[3-(4-methyl-2,5-dioxooxolan-3-yl)-2-bicyclo[2.2.1]heptanyl]-3-(9-methyl-3-oxo-4-oxatricyclo[5.2.1.02,6]decan-8-yl)propanoyl]oxyadamantane-1-carboxylate is sourced from PubChem (CID 23531132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).