(6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one

C21H32O4 — CID 56679841

IUPAC(6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESCO[C@H]1CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC/C(C)=C/CC[C@]1(C)O
InChIInChI=1S/C21H32O4/c1-14-7-6-12-21(4,23)19(24-5)11-9-15(2)13-18-17(10-8-14)16(3)20(22)25-18/h7,13,18-19,23H,6,8-12H2,1-5H3/b14-7+,15-13+/t18-,19-,21-/m0/s1
InChIKeyUPAIMEGFTSSJTL-NIPFVUDUSA-N
MW348.48 g/mol
LogP4.24
Rot. Bonds1

About (6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one

(6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one (PubChem CID 56679841) has the molecular formula C21H32O4 and a molecular weight of 348.48 g/mol. Its IUPAC name is (6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one.

Molecular Properties

Compound Name(6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
PubChem CID56679841
Molecular FormulaC21H32O4
Molecular Weight348.48 g/mol
Exact Mass348.23
IUPAC Name(6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESCO[C@H]1CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC/C(C)=C/CC[C@]1(C)O
InChIInChI=1S/C21H32O4/c1-14-7-6-12-21(4,23)19(24-5)11-9-15(2)13-18-17(10-8-14)16(3)20(22)25-18/h7,13,18-19,23H,6,8-12H2,1-5H3/b14-7+,15-13+/t18-,19-,21-/m0/s1
InChIKeyUPAIMEGFTSSJTL-NIPFVUDUSA-N
XLogP4.24
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.48
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The IUPAC name of (6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one (CID 56679841) is (6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one.
What is the SMILES notation for (6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The canonical SMILES for (6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one is CO[C@H]1CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC/C(C)=C/CC[C@]1(C)O.
What is the InChIKey of (6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The InChIKey is UPAIMEGFTSSJTL-NIPFVUDUSA-N. The full InChI is InChI=1S/C21H32O4/c1-14-7-6-12-21(4,23)19(24-5)11-9-15(2)13-18-17(10-8-14)16(3)20(22)25-18/h7,13,18-19,23H,6,8-12H2,1-5H3/b14-7+,15-13+/t18-,19-,21-/m0/s1.
What are the key properties of (6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
(6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one has a molecular weight of 348.48 g/mol, XLogP of 4.24, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10S,11S,14E,15aS)-10-hydroxy-11-methoxy-3,6,10,14-tetramethyl-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one is sourced from PubChem (CID 56679841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).