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

C23H36O4 — CID 56662800

IUPAC(6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESCCCO[C@H]1CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC/C(C)=C/CC[C@]1(C)O
InChIInChI=1S/C23H36O4/c1-6-14-26-21-12-10-17(3)15-20-19(18(4)22(24)27-20)11-9-16(2)8-7-13-23(21,5)25/h8,15,20-21,25H,6-7,9-14H2,1-5H3/b16-8+,17-15+/t20-,21-,23-/m0/s1
InChIKeyCBDUSGVNAXOKRO-VVJYOHICSA-N
MW376.54 g/mol
LogP5.02
Rot. Bonds3

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

(6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one (PubChem CID 56662800) has the molecular formula C23H36O4 and a molecular weight of 376.54 g/mol. Its IUPAC name is (6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one.

Molecular Properties

Compound Name(6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
PubChem CID56662800
Molecular FormulaC23H36O4
Molecular Weight376.54 g/mol
Exact Mass376.26
IUPAC Name(6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one
SMILESCCCO[C@H]1CC/C(C)=C/[C@@H]2OC(=O)C(C)=C2CC/C(C)=C/CC[C@]1(C)O
InChIInChI=1S/C23H36O4/c1-6-14-26-21-12-10-17(3)15-20-19(18(4)22(24)27-20)11-9-16(2)8-7-13-23(21,5)25/h8,15,20-21,25H,6-7,9-14H2,1-5H3/b16-8+,17-15+/t20-,21-,23-/m0/s1
InChIKeyCBDUSGVNAXOKRO-VVJYOHICSA-N
XLogP5.02
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.54
LogP ≤ 55.02
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-3,6,10,14-tetramethyl-11-propoxy-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-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The IUPAC name of (6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one (CID 56662800) is (6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-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-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The canonical SMILES for (6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one is CCCO[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-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
The InChIKey is CBDUSGVNAXOKRO-VVJYOHICSA-N. The full InChI is InChI=1S/C23H36O4/c1-6-14-26-21-12-10-17(3)15-20-19(18(4)22(24)27-20)11-9-16(2)8-7-13-23(21,5)25/h8,15,20-21,25H,6-7,9-14H2,1-5H3/b16-8+,17-15+/t20-,21-,23-/m0/s1.
What are the key properties of (6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one?
(6E,10S,11S,14E,15aS)-10-hydroxy-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one has a molecular weight of 376.54 g/mol, XLogP of 5.02, 3 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-3,6,10,14-tetramethyl-11-propoxy-4,5,8,9,11,12,13,15a-octahydrocyclotetradeca[b]furan-2-one is sourced from PubChem (CID 56662800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).