[(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate

C29H50O8S — CID 10674376

IUPAC[(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(OS(C)(=O)=O)C1C[C@]2(CO[C@@H]3OC(C)(C)O[C@@H]32)OC1=O
InChIInChI=1S/C29H50O8S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(37-38(4,31)32)23-21-29(35-26(23)30)22-33-27-25(29)34-28(2,3)36-27/h12-13,23-25,27H,5-11,14-22H2,1-4H3/b13-12-/t23?,24?,25-,27+,29+/m0/s1
InChIKeyPEZUAJCQFNHSHZ-YKWPHDMPSA-N
MW558.78 g/mol
LogP6.18
Rot. Bonds18

About [(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate

[(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate (PubChem CID 10674376) has the molecular formula C29H50O8S and a molecular weight of 558.78 g/mol. Its IUPAC name is [(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate.

Molecular Properties

Compound Name[(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate
PubChem CID10674376
Molecular FormulaC29H50O8S
Molecular Weight558.78 g/mol
Exact Mass558.32
IUPAC Name[(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate
SMILESCCCCCCCC/C=C\CCCCCCCC(OS(C)(=O)=O)C1C[C@]2(CO[C@@H]3OC(C)(C)O[C@@H]32)OC1=O
InChIInChI=1S/C29H50O8S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(37-38(4,31)32)23-21-29(35-26(23)30)22-33-27-25(29)34-28(2,3)36-27/h12-13,23-25,27H,5-11,14-22H2,1-4H3/b13-12-/t23?,24?,25-,27+,29+/m0/s1
InChIKeyPEZUAJCQFNHSHZ-YKWPHDMPSA-N
XLogP6.18
TPSA97.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.78
LogP ≤ 56.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze [(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate?
The IUPAC name of [(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate (CID 10674376) is [(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate.
What is the SMILES notation for [(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate?
The canonical SMILES for [(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate is CCCCCCCC/C=C\CCCCCCCC(OS(C)(=O)=O)C1C[C@]2(CO[C@@H]3OC(C)(C)O[C@@H]32)OC1=O.
What is the InChIKey of [(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate?
The InChIKey is PEZUAJCQFNHSHZ-YKWPHDMPSA-N. The full InChI is InChI=1S/C29H50O8S/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-24(37-38(4,31)32)23-21-29(35-26(23)30)22-33-27-25(29)34-28(2,3)36-27/h12-13,23-25,27H,5-11,14-22H2,1-4H3/b13-12-/t23?,24?,25-,27+,29+/m0/s1.
What are the key properties of [(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate?
[(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate has a molecular weight of 558.78 g/mol, XLogP of 6.18, 18 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-1-[(3aR,6R,6aR)-2,2-dimethyl-2'-oxospiro[5,6a-dihydro-3aH-furo[2,3-d][1,3]dioxole-6,5'-oxolane]-3'-yl]octadec-9-enyl] methanesulfonate is sourced from PubChem (CID 10674376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).