(1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene

C20H34 — CID 11097761

IUPAC(1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene
SMILESC=CC1=CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C20H34/c1-6-17-11-8-14-20(5)18(12-13-19(17)20)16(4)10-7-9-15(2)3/h6,11,15-16,18-19H,1,7-10,12-14H2,2-5H3/t16-,18-,19+,20-/m1/s1
InChIKeyJTTJUTOHDNXAIN-RSPOEFSDSA-N
MW274.49 g/mol
LogP6.39
Rot. Bonds6

About (1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene

(1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene (PubChem CID 11097761) has the molecular formula C20H34 and a molecular weight of 274.49 g/mol. Its IUPAC name is (1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene.

Molecular Properties

Compound Name(1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene
PubChem CID11097761
Molecular FormulaC20H34
Molecular Weight274.49 g/mol
Exact Mass274.27
IUPAC Name(1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene
SMILESC=CC1=CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12
InChIInChI=1S/C20H34/c1-6-17-11-8-14-20(5)18(12-13-19(17)20)16(4)10-7-9-15(2)3/h6,11,15-16,18-19H,1,7-10,12-14H2,2-5H3/t16-,18-,19+,20-/m1/s1
InChIKeyJTTJUTOHDNXAIN-RSPOEFSDSA-N
XLogP6.39
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500274.49
LogP ≤ 56.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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Frequently Asked Questions

What is the IUPAC name of (1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene?
The IUPAC name of (1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene (CID 11097761) is (1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene.
What is the SMILES notation for (1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene?
The canonical SMILES for (1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene is C=CC1=CCC[C@]2(C)[C@@H]([C@H](C)CCCC(C)C)CC[C@@H]12.
What is the InChIKey of (1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene?
The InChIKey is JTTJUTOHDNXAIN-RSPOEFSDSA-N. The full InChI is InChI=1S/C20H34/c1-6-17-11-8-14-20(5)18(12-13-19(17)20)16(4)10-7-9-15(2)3/h6,11,15-16,18-19H,1,7-10,12-14H2,2-5H3/t16-,18-,19+,20-/m1/s1.
What are the key properties of (1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene?
(1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene has a molecular weight of 274.49 g/mol, XLogP of 6.39, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3aR,7aR)-4-ethenyl-7a-methyl-1-[(2R)-6-methylheptan-2-yl]-1,2,3,3a,6,7-hexahydroindene is sourced from PubChem (CID 11097761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).