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

C20H28O3 — CID 643721

IUPAC(6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione
SMILESCC1=C2CC/C(C)=C/CC[C@H](C)C(=O)CC/C(C)=C/[C@@H]2OC1=O
InChIInChI=1S/C20H28O3/c1-13-6-5-7-15(3)18(21)11-9-14(2)12-19-17(10-8-13)16(4)20(22)23-19/h6,12,15,19H,5,7-11H2,1-4H3/b13-6+,14-12+/t15-,19-/m0/s1
InChIKeyHKOGWSMBRHOKTR-ZRRNCMGDSA-N
MW316.44 g/mol
LogP4.68
Rot. Bonds

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

(6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione (PubChem CID 643721) has the molecular formula C20H28O3 and a molecular weight of 316.44 g/mol. Its IUPAC name is (6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione.

Molecular Properties

Compound Name(6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione
PubChem CID643721
Molecular FormulaC20H28O3
Molecular Weight316.44 g/mol
Exact Mass316.20
IUPAC Name(6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione
SMILESCC1=C2CC/C(C)=C/CC[C@H](C)C(=O)CC/C(C)=C/[C@@H]2OC1=O
InChIInChI=1S/C20H28O3/c1-13-6-5-7-15(3)18(21)11-9-14(2)12-19-17(10-8-13)16(4)20(22)23-19/h6,12,15,19H,5,7-11H2,1-4H3/b13-6+,14-12+/t15-,19-/m0/s1
InChIKeyHKOGWSMBRHOKTR-ZRRNCMGDSA-N
XLogP4.68
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.44
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of (6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione?
The IUPAC name of (6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione (CID 643721) is (6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione.
What is the SMILES notation for (6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione?
The canonical SMILES for (6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione is CC1=C2CC/C(C)=C/CC[C@H](C)C(=O)CC/C(C)=C/[C@@H]2OC1=O.
What is the InChIKey of (6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione?
The InChIKey is HKOGWSMBRHOKTR-ZRRNCMGDSA-N. The full InChI is InChI=1S/C20H28O3/c1-13-6-5-7-15(3)18(21)11-9-14(2)12-19-17(10-8-13)16(4)20(22)23-19/h6,12,15,19H,5,7-11H2,1-4H3/b13-6+,14-12+/t15-,19-/m0/s1.
What are the key properties of (6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione?
(6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione has a molecular weight of 316.44 g/mol, XLogP of 4.68, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6E,10S,14E,15aS)-3,6,10,14-tetramethyl-4,5,8,9,10,12,13,15a-octahydrocyclotetradeca[b]furan-2,11-dione is sourced from PubChem (CID 643721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).