[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate

C18H31NO6S — CID 129155956

IUPAC[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)NC(=O)OC1/C=C\C(OC(=O)SC(C)(C)C)CC(O)C(O)C1
InChIInChI=1S/C18H31NO6S/c1-17(2,3)19-15(22)24-11-7-8-12(10-14(21)13(20)9-11)25-16(23)26-18(4,5)6/h7-8,11-14,20-21H,9-10H2,1-6H3,(H,19,22)/b8-7-
InChIKeyYIZRUCHISVQGJR-FPLPWBNLSA-N
MW389.51 g/mol
LogP2.99
Rot. Bonds2

About [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate

[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate (PubChem CID 129155956) has the molecular formula C18H31NO6S and a molecular weight of 389.51 g/mol. Its IUPAC name is [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate.

Molecular Properties

Compound Name[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
PubChem CID129155956
Molecular FormulaC18H31NO6S
Molecular Weight389.51 g/mol
Exact Mass389.19
IUPAC Name[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate
SMILESCC(C)(C)NC(=O)OC1/C=C\C(OC(=O)SC(C)(C)C)CC(O)C(O)C1
InChIInChI=1S/C18H31NO6S/c1-17(2,3)19-15(22)24-11-7-8-12(10-14(21)13(20)9-11)25-16(23)26-18(4,5)6/h7-8,11-14,20-21H,9-10H2,1-6H3,(H,19,22)/b8-7-
InChIKeyYIZRUCHISVQGJR-FPLPWBNLSA-N
XLogP2.99
TPSA105.09 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.51
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate?
The IUPAC name of [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate (CID 129155956) is [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate.
What is the SMILES notation for [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate?
The canonical SMILES for [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate is CC(C)(C)NC(=O)OC1/C=C\C(OC(=O)SC(C)(C)C)CC(O)C(O)C1.
What is the InChIKey of [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate?
The InChIKey is YIZRUCHISVQGJR-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H31NO6S/c1-17(2,3)19-15(22)24-11-7-8-12(10-14(21)13(20)9-11)25-16(23)26-18(4,5)6/h7-8,11-14,20-21H,9-10H2,1-6H3,(H,19,22)/b8-7-.
What are the key properties of [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate?
[(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate has a molecular weight of 389.51 g/mol, XLogP of 2.99, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E)-4-(tert-butylcarbamoyloxy)-6,7-dihydroxycyclooct-2-en-1-yl] tert-butylsulfanylformate is sourced from PubChem (CID 129155956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).