(2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol

C20H32O2 — CID 162915789

IUPAC(2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol
SMILESC/C1=C\[C@H]2O[C@@](O)(/C=C/C(C)C)[C@H](C)[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-14(2)11-12-20(21)17(5)18-10-9-15(3)7-6-8-16(4)13-19(18)22-20/h7,11-14,17-19,21H,6,8-10H2,1-5H3/b12-11+,15-7+,16-13+/t17-,18-,19-,20+/m1/s1
InChIKeyQOSCMADTVSMJQQ-ZLBKVZQWSA-N
MW304.47 g/mol
LogP5.00
Rot. Bonds2

About (2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol

(2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol (PubChem CID 162915789) has the molecular formula C20H32O2 and a molecular weight of 304.47 g/mol. Its IUPAC name is (2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol.

Molecular Properties

Compound Name(2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol
PubChem CID162915789
Molecular FormulaC20H32O2
Molecular Weight304.47 g/mol
Exact Mass304.24
IUPAC Name(2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol
SMILESC/C1=C\[C@H]2O[C@@](O)(/C=C/C(C)C)[C@H](C)[C@H]2CC/C(C)=C/CC1
InChIInChI=1S/C20H32O2/c1-14(2)11-12-20(21)17(5)18-10-9-15(3)7-6-8-16(4)13-19(18)22-20/h7,11-14,17-19,21H,6,8-10H2,1-5H3/b12-11+,15-7+,16-13+/t17-,18-,19-,20+/m1/s1
InChIKeyQOSCMADTVSMJQQ-ZLBKVZQWSA-N
XLogP5.00
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol?
The IUPAC name of (2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol (CID 162915789) is (2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol.
What is the SMILES notation for (2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol?
The canonical SMILES for (2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol is C/C1=C\[C@H]2O[C@@](O)(/C=C/C(C)C)[C@H](C)[C@H]2CC/C(C)=C/CC1.
What is the InChIKey of (2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol?
The InChIKey is QOSCMADTVSMJQQ-ZLBKVZQWSA-N. The full InChI is InChI=1S/C20H32O2/c1-14(2)11-12-20(21)17(5)18-10-9-15(3)7-6-8-16(4)13-19(18)22-20/h7,11-14,17-19,21H,6,8-10H2,1-5H3/b12-11+,15-7+,16-13+/t17-,18-,19-,20+/m1/s1.
What are the key properties of (2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol?
(2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol has a molecular weight of 304.47 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R,3aR,6E,10E,11aS)-3,6,10-trimethyl-2-[(E)-3-methylbut-1-enyl]-3a,4,5,8,9,11a-hexahydro-3H-cyclodeca[b]furan-2-ol is sourced from PubChem (CID 162915789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).