(2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane]

C20H32O2 — CID 23426381

IUPAC(2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane]
SMILESC/C1=C\[C@H]2O[C@]3(CCC(C)(C)O3)[C@H](C)[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-14-7-6-8-15(2)13-18-17(10-9-14)16(3)20(21-18)12-11-19(4,5)22-20/h7,13,16-18H,6,8-12H2,1-5H3/b14-7+,15-13+/t16-,17-,18-,20+/m1/s1
InChIKeyZPBWPUVXJVFWRQ-RDSNTLNKSA-N
MW304.47 g/mol
LogP5.39
Rot. Bonds

About (2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane]

(2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane] (PubChem CID 23426381) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane].

Molecular Properties

Compound Name(2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane]
PubChem CID23426381
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane]
SMILESC/C1=C\[C@H]2O[C@]3(CCC(C)(C)O3)[C@H](C)[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-14-7-6-8-15(2)13-18-17(10-9-14)16(3)20(21-18)12-11-19(4,5)22-20/h7,13,16-18H,6,8-12H2,1-5H3/b14-7+,15-13+/t16-,17-,18-,20+/m1/s1
InChIKeyZPBWPUVXJVFWRQ-RDSNTLNKSA-N
XLogP5.39
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane] with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane]?
The IUPAC name of (2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane] (CID 23426381) is (2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane].
What is the SMILES notation for (2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane]?
The canonical SMILES for (2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane] is C/C1=C\[C@H]2O[C@]3(CCC(C)(C)O3)[C@H](C)[C@H]2CC/C(C)=C/CC1.
What is the InChIKey of (2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane]?
The InChIKey is ZPBWPUVXJVFWRQ-RDSNTLNKSA-N. The full InChI is InChI=1S/C20H32O2/c1-14-7-6-8-15(2)13-18-17(10-9-14)16(3)20(21-18)12-11-19(4,5)22-20/h7,13,16-18H,6,8-12H2,1-5H3/b14-7+,15-13+/t16-,17-,18-,20+/m1/s1.
What are the key properties of (2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane]?
(2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane] has a molecular weight of 304.47 g/mol, XLogP of 5.39, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,6E,10E,11aS)-3,5',5',6,10-pentamethylspiro[3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2,2'-oxolane] is sourced from PubChem (CID 23426381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).